N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 466743
• 分子式: C30H31N3O4S
• 平均质量: 529.64984
• 单一同位素质量: 529.20352749
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CCN(C)C
• InChI: InChI=1S/C30H31N3O4S/c1-32(2)13-14-33(30(34)22-8-12-27-28(16-22)37-19-36-27)18-23-15-21-7-11-25(38-4)17-26(21)31-29(23)20-5-9-24(35-3)10-6-20/h5-12,15-17H,13-14,18-19H2,1-4H3
• InChIKey: OGJLXTLQMKTSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4424856
• LogD (pH = 7.4): 4.200419
• Log P: 5.298866
• 摩尔折射率: 151.236 cm^3
• 极化性: 60.94475 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.36
• LOG S: -3.28
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6