N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 362144
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-27-15-6-7-18-16(10-15)17(11-19(25)24-18)20(26)23-12-21(8-9-21)13-2-4-14(22)5-3-13/h2-7,10,17H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: ABTMCDSNUGREOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8948524
• LogD (pH = 7.4): 2.8948522
• Log P: 2.8948524
• 摩尔折射率: 104.8478 cm^3
• 极化性: 39.99199 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5