N-cyclopropyl-4-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 375452
• 分子式: C25H21FN2OS
• 平均质量: 416.5104432
• 单一同位素质量: 416.13586252
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1c(nc2c(c1)ccc(c2)C)c1sccc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C25H21FN2OS/c1-16-4-5-18-14-19(24(27-22(18)13-16)23-3-2-12-30-23)15-28(21-10-11-21)25(29)17-6-8-20(26)9-7-17/h2-9,12-14,21H,10-11,15H2,1H3
• InChIKey: MZWBGGJAPABBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-4-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: 47.04389 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: -6.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5