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Oprea1_193546,ASN 03367680, 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohex

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摘 要:Oprea1_193546,ASN 03367680, 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-,yl)methyl]urea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5CCCCC5,InChI: InChI=1/C27H31N3O5/c1-2-33-22-9-10-2
[Synonyms]
Oprea1_193546
ASN 03367680

[Structure]
Oprea1_193546,ASN 03367680, 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohex

[ Properties Computed from Structure]
Molecular Weight477.55214 [g/mol]
Molecular FormulaC27H31N3O5
XLogP4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass477.226371
MonoIsotopic Mass477.226371
Topological Polar Surface Area89.1
Heavy Atom Count35
Formal Charge0
Complexity783
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-[(6-ethoxy-2-oxo-1H-quinolin-3-
yl)methyl]urea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5CCCCC5
InChI: InChI=1/C27H31N3O5/c1-2-33-22-9-10-23-19(14-22)13-20(26(31)29-23)16-30
(27(32)28-21-6-4-3-5-7-21)15-18-8-11-24-25(12-18)35-17-34-24/h8-14,21H,
2-7,15-17H2,1H3,(H,28,32)(H,29,31)/f/h28-29H

 
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