N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 324522
• 分子式: C27H25ClN2O4
• 平均质量: 476.9514
• 单一同位素质量: 476.15028497
• SMILES: n1c(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cocc1)CC1CCCO1
• InChI: InChI=1S/C27H25ClN2O4/c1-32-23-8-5-18(6-9-23)26-21(13-19-4-7-22(28)14-25(19)29-26)15-30(16-24-3-2-11-34-24)27(31)20-10-12-33-17-20/h4-10,12-14,17,24H,2-3,11,15-16H2,1H3
• InChIKey: AXFPFEBXSNVSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1908083
• LogD (pH = 7.4): 5.191639
• Log P: 5.1916494
• 摩尔折射率: 130.264 cm^3
• 极化性: 52.572357 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6