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

• ChemBase编号: 499010
• 分子式: C28H27N3O3S2
• 平均质量: 517.66228
• 单一同位素质量: 517.14938374
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(Cc1cscc1)C)CN(C(=O)c1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)C1CC1)N(Cc1cscc1)C
• InChI: InChI=1S/C28H27N3O3S2/c1-30(14-18-9-10-36-16-18)27-21(11-19-3-7-23(35-2)13-24(19)29-27)15-31(22-5-6-22)28(32)20-4-8-25-26(12-20)34-17-33-25/h3-4,7-13,16,22H,5-6,14-15,17H2,1-2H3
• InChIKey: IPGSURVWXASOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-cyclopropyl-N-{[2-[methyl(3-thienylmethyl)amino]-7-(methylthio)-3-quinolinyl]methyl}-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): 5.9391046
• LogD (pH = 7.4): 6.0757346
• Log P: 6.0777974
• 摩尔折射率: 145.6612 cm^3
• 极化性: 56.404152 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7