N-cyclopropyl-3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 645126
• 分子式: C25H21FN2OS
• 平均质量: 416.5104432
• 单一同位素质量: 416.13586252
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1c(nc2c(c1)ccc(c2)C)c1sccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)F)C1CC1)c1cccs1
• InChI: InChI=1S/C25H21FN2OS/c1-16-7-8-17-13-19(24(27-22(17)12-16)23-6-3-11-30-23)15-28(21-9-10-21)25(29)18-4-2-5-20(26)14-18/h2-8,11-14,21H,9-10,15H2,1H3
• InChIKey: AGKWBNYVRLRIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-3-fluoro-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.084289
• LogD (pH = 7.4): 6.085265
• Log P: 6.0852776
• 摩尔折射率: 117.5866 cm^3
• 极化性: 47.04463 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.44
• LOG S: -7.06
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5