N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 491201
• 分子式: C27H27F3N2O2
• 平均质量: 468.5106896
• 单一同位素质量: 468.20246277
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N2O2/c28-27(29,30)22-12-10-21(11-13-22)26(33)32(24-6-1-2-7-24)19-20-8-14-25(15-9-20)34-18-16-23-5-3-4-17-31-23/h3-5,8-15,17,24H,1-2,6-7,16,18-19H2
• InChIKey: RWBAMJIXQMGKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-cyclopentyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7079186
• LogD (pH = 7.4): 5.892866
• Log P: 5.895876
• 摩尔折射率: 125.0254 cm^3
• 极化性: 47.004517 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.8
• LOG S: -7.61
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8