N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 363759
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1c(ccs1)C)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CCCN1CCCC1=O)N(C)C
• InChI: InChI=1S/C25H29FN4O2S/c1-17-9-13-33-23(17)25(32)30(12-5-11-29-10-4-6-22(29)31)16-19-14-18-7-8-20(26)15-21(18)27-24(19)28(2)3/h7-9,13-15H,4-6,10-12,16H2,1-3H3
• InChIKey: YRCYQEPJDWSRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-3-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8367305
• LogD (pH = 7.4): 3.9556184
• Log P: 3.9573736
• 摩尔折射率: 130.4043 cm^3
• 极化性: 49.481358 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7