N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 627404
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(c(CN(C(=O)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C25H27N3O3S/c1-17(29)28(14-18-5-8-23-24(11-18)31-16-30-23)15-20-12-19-6-7-21(32-2)13-22(19)26-25(20)27-9-3-4-10-27/h5-8,11-13H,3-4,9-10,14-16H2,1-2H3
• InChIKey: KUHFJJFZDUKKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2409554
• LogD (pH = 7.4): 4.381285
• Log P: 4.3834143
• 摩尔折射率: 128.2147 cm^3
• 极化性: 50.22559 Å^3
• 极化表面积: 54.9 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: 4.29
• LOG S: -4.92
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5