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Oprea1_333964,ASN 03367476, 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-meth

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摘 要:Oprea1_333964,ASN 03367476, 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-,phenylurea,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5,InChI: InChI=1/C26H23N3O4/c1-17-7-9-22-19(11-1
[Synonyms]
Oprea1_333964
ASN 03367476

[Structure]
Oprea1_333964,ASN 03367476, 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-meth

[ Properties Computed from Structure]
Molecular Weight441.47852 [g/mol]
Molecular FormulaC26H23N3O4
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass441.168856
MonoIsotopic Mass441.168856
Topological Polar Surface Area79.9
Heavy Atom Count33
Formal Charge0
Complexity750
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)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-
phenylurea
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5
InChI: InChI=1/C26H23N3O4/c1-17-7-9-22-19(11-17)13-20(25(30)28-22)15-29(26(31)
27-21-5-3-2-4-6-21)14-18-8-10-23-24(12-18)33-16-32-23/h2-13H,14-16H2,
1H3,(H,27,31)(H,28,30)/f/h27-28H

 
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