N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 685184
• 分子式: C27H32N4O4S
• 平均质量: 508.63238
• 单一同位素质量: 508.21442652
• SMILES: c1(c(CN(C(=O)c2sccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O4S/c1-34-22-8-7-20-17-21(26(28-23(20)18-22)30-12-14-35-15-13-30)19-31(27(33)24-5-3-16-36-24)11-4-10-29-9-2-6-25(29)32/h3,5,7-8,16-18H,2,4,6,9-15,19H2,1H3
• InChIKey: IVZYEQLKYHDVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4460106
• LogD (pH = 7.4): 2.9138901
• Log P: 2.9250786
• 摩尔折射率: 140.6844 cm^3
• 极化性: 54.23274 Å^3
• 极化表面积: 75.21 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.46
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8