2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 417920
• 分子式: C27H26N4O4S2
• 平均质量: 534.64974
• 单一同位素质量: 534.13954733
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1csc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C27H26N4O4S2/c1-17-28-21(15-37-17)27(33)31(9-4-8-30-7-2-6-25(30)32)14-19-11-18-12-22-23(35-16-34-22)13-20(18)29-26(19)24-5-3-10-36-24/h3,5,10-13,15H,2,4,6-9,14,16H2,1H3
• InChIKey: DJTSPRFPFBCAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2860763
• LogD (pH = 7.4): 3.2870204
• Log P: 3.2870326
• 摩尔折射率: 140.2128 cm^3
• 极化性: 56.207474 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.85
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8