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

• ChemBase编号: 787433
• 分子式: C29H29N3O3S2
• 平均质量: 531.68886
• 单一同位素质量: 531.1650338
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C29H29N3O3S2/c1-19-9-12-37-27(19)29(33)32(16-20-5-8-25-26(13-20)35-18-34-25)17-22-14-21-6-7-23(36-2)15-24(21)30-28(22)31-10-3-4-11-31/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3
• InChIKey: XNHLAALWQPAGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.521455
• LogD (pH = 7.4): 6.6617627
• Log P: 6.6638913
• 摩尔折射率: 150.8163 cm^3
• 极化性: 58.18063 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.97
• LOG S: -7.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6