N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide

• ChemBase编号: 782246
• 分子式: C26H25ClN2O4
• 平均质量: 464.9407
• 单一同位素质量: 464.15028497
• SMILES: n1c(c(CN(C(=O)c2occc2)CCCOC)cc2c1cc(cc2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COCCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)Cl
• InChI: InChI=1S/C26H25ClN2O4/c1-31-12-5-11-29(26(30)24-8-4-13-33-24)17-20-14-18-9-10-21(27)16-23(18)28-25(20)19-6-3-7-22(15-19)32-2/h3-4,6-10,13-16H,5,11-12,17H2,1-2H3
• InChIKey: UOKWHMAAYHSJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-2-carboxamide
• 别名: N-{[7-chloro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7055116
• LogD (pH = 7.4): 4.7060394
• Log P: 4.706046
• 摩尔折射率: 127.7957 cm^3
• 极化性: 51.46738 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.04
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7