N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 420191
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: N(C(=O)C1OCCC1)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C27H30N2O4/c1-17-6-7-18-14-20(16-29(21-9-10-21)27(30)24-5-4-12-33-24)26(28-22(18)13-17)19-8-11-23(31-2)25(15-19)32-3/h6-8,11,13-15,21,24H,4-5,9-10,12,16H2,1-3H3
• InChIKey: SIZXQSQXXOXFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.876657
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4272523
• LogD (pH = 7.4): 4.439386
• Log P: 4.439543
• Molar Refractivity: 126.4759 cm^3
• Polarizability: 51.728634 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -4.75
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5