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

• ChemBase编号: 520542
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1cc2c(OCO2)cc1)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccco1)N(C)C
• InChI: InChI=1S/C26H25N3O4S/c1-28(2)25-19(11-17-6-8-21(34-3)13-22(17)27-25)14-29(15-20-5-4-10-31-20)26(30)18-7-9-23-24(12-18)33-16-32-23/h4-13H,14-16H2,1-3H3
• InChIKey: FPYSHOGFUQFJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-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): 4.7296042
• LogD (pH = 7.4): 4.889549
• Log P: 4.892038
• 摩尔折射率: 133.7351 cm^3
• 极化性: 51.664608 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.95
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5