N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 645044
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1sccc1C)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C23H28N4O3S/c1-15-6-9-31-21(15)23(28)27(8-7-25(2)3)13-17-10-16-11-19-20(30-14-29-19)12-18(16)24-22(17)26(4)5/h6,9-12H,7-8,13-14H2,1-5H3
• InChIKey: LXLSIGJCQCENQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50572854
• LogD (pH = 7.4): 2.810745
• Log P: 3.9240482
• 摩尔折射率: 123.9229 cm^3
• 极化性: 47.8006 Å^3
• 极化表面积: 58.14 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: 4.71
• LOG S: -2.34
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5