N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 476891
• 分子式: C27H24ClN3O4
• 平均质量: 489.95016
• 单一同位素质量: 489.14553394
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C27H24ClN3O4/c28-21-7-5-18-12-20(26(29-23(18)14-21)30-9-1-2-10-30)15-31(16-22-4-3-11-33-22)27(32)19-6-8-24-25(13-19)35-17-34-24/h3-8,11-14H,1-2,9-10,15-17H2
• InChIKey: WDYPWCOSUULKTE-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.220604
• LogD (pH = 7.4): 5.2729516
• Log P: 5.2736626
• 摩尔折射率: 133.322 cm^3
• 极化性: 51.60734 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.32
• LOG S: -6.63
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6