N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 317177
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(c(CN(C(=O)C2OCCC2)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C24H26ClN3O3/c25-19-8-7-17-13-18(23(26-21(17)14-19)27-9-1-2-10-27)15-28(16-20-5-3-11-30-20)24(29)22-6-4-12-31-22/h3,5,7-8,11,13-14,22H,1-2,4,6,9-10,12,15-16H2
• InChIKey: BQINGJUOQVUSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.844234
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1868205
• LogD (pH = 7.4): 4.239176
• Log P: 4.239887
• 摩尔折射率: 120.6243 cm^3
• 极化性: 47.093945 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6