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

• ChemBase编号: 847199
• 分子式: C28H34N4O3S2
• 平均质量: 538.72456
• 单一同位素质量: 538.20723297
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C28H34N4O3S2/c1-20-8-16-37-26(20)28(34)32(11-4-10-30-9-3-5-25(30)33)19-22-17-21-6-7-23(36-2)18-24(21)29-27(22)31-12-14-35-15-13-31/h6-8,16-18H,3-5,9-15,19H2,1-2H3
• InChIKey: FKPVXRZHDQRKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: 3-methyl-N-{[7-(methylthio)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.094243
• LogD (pH = 7.4): 4.2224727
• Log P: 4.2243886
• 摩尔折射率: 152.0213 cm^3
• 极化性: 58.350292 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.94
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8