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Oprea1_426870,ASN 03367682, 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexy

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摘 要:Oprea1_426870,ASN 03367682, 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea,Canonical SMILES: C1CCC(CC1)NC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC6=C(C=C5NC4=O)OCCO6,InChI: InChI=1/C27H29
[Synonyms]
Oprea1_426870
ASN 03367682

[Structure]
Oprea1_426870,ASN 03367682, 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexy

[ Properties Computed from Structure]
Molecular Weight491.53566 [g/mol]
Molecular FormulaC27H29N3O6
XLogP3.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count4
Exact Mass491.205636
MonoIsotopic Mass491.205636
Topological Polar Surface Area98.4
Heavy Atom Count36
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,
4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
Canonical SMILES: C1CCC(CC1)NC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC6=C(C=C5NC4=O)OCCO6
InChI: InChI=1/C27H29N3O6/c31-26-19(11-18-12-24-25(13-21(18)29-26)34-9-8-33-24)
15-30(27(32)28-20-4-2-1-3-5-20)14-17-6-7-22-23(10-17)36-16-35-22/h6-7,
10-13,20H,1-5,8-9,14-16H2,(H,28,32)(H,29,31)/f/h28-29H

 
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