N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 733689
• 分子式: C26H25F3N2O3
• 平均质量: 470.4835096
• 单一同位素质量: 470.18172733
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C26H25F3N2O3/c1-33-23-12-5-18(16-24(23)34-15-13-21-4-2-3-14-30-21)17-31(22-10-11-22)25(32)19-6-8-20(9-7-19)26(27,28)29/h2-9,12,14,16,22H,10-11,13,15,17H2,1H3
• InChIKey: NQIDDPBYPYYXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6611195
• LogD (pH = 7.4): 4.846058
• Log P: 4.849067
• 摩尔折射率: 122.2866 cm^3
• 极化性: 45.891663 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.49
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8