3-fluoro-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 818100
• 分子式: C29H28FN3O2S
• 平均质量: 501.6149232
• 单一同位素质量: 501.18862637
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H28FN3O2S/c1-20-10-11-25-22(16-20)17-23(28(31-25)26-8-4-15-36-26)19-33(14-5-13-32-12-3-9-27(32)34)29(35)21-6-2-7-24(30)18-21/h2,4,6-8,10-11,15-18H,3,5,9,12-14,19H2,1H3
• InChIKey: RTBVIOMFUZOXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-fluoro-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3-fluoro-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1516423
• LogD (pH = 7.4): 5.1522074
• Log P: 5.1522145
• 摩尔折射率: 140.4264 cm^3
• 极化性: 55.60355 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8