N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 640644
• 分子式: C28H34N4O4S
• 平均质量: 522.65896
• 单一同位素质量: 522.23007659
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(s1)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C28H34N4O4S/c1-20-6-9-25(37-20)28(34)32(12-4-11-30-10-3-5-26(30)33)19-22-17-21-7-8-23(35-2)18-24(21)29-27(22)31-13-15-36-16-14-31/h6-9,17-18H,3-5,10-16,19H2,1-2H3
• InChIKey: XCPPDNKOMLWNNO-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}-5-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}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-5-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): 3.0918715
• LogD (pH = 7.4): 3.559751
• Log P: 3.5709395
• 摩尔折射率: 145.7407 cm^3
• 极化性: 55.992214 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: 4.21
• LOG S: -4.09
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8