4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 625498
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c3cc4c(c(c3)OC)OCO4)c2cc1
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1ccc(c2)N1CCNC1=O
• InChI: InChI=1S/C20H19N3O5/c1-26-16-6-11(7-17-19(16)28-10-27-17)14-9-18(24)22-15-8-12(2-3-13(14)15)23-5-4-21-20(23)25/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,21,25)(H,22,24)
• InChIKey: DGVFLCLFKDNIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(7-methoxy-1,3-benzodioxol-5-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2233862
• LogD (pH = 7.4): 1.2233858
• Log P: 1.2233862
• Molar Refractivity: 100.6429 cm^3
• Polarizability: 38.08265 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.79
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3