N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)oxolane-2-carboxamide

• ChemBase编号: 403393
• 分子式: C26H29ClN2O3
• 平均质量: 452.97306
• 单一同位素质量: 452.18667048
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc(cc2)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H29ClN2O3/c1-18-9-10-19-15-21(25(28-23(19)14-18)20-6-3-7-22(27)16-20)17-29(11-5-12-31-2)26(30)24-8-4-13-32-24/h3,6-7,9-10,14-16,24H,4-5,8,11-13,17H2,1-2H3
• InChIKey: WTQSRTSOFORWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)oxolane-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9047394
• LogD (pH = 7.4): 4.9063296
• Log P: 4.9063497
• 摩尔折射率: 127.052 cm^3
• 极化性: 51.811443 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -5.11
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7