N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 677695
• 分子式: C22H24F3NO2
• 平均质量: 391.4266696
• 单一同位素质量: 391.17591367
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1)C
• InChI: InChI=1S/C22H24F3NO2/c1-15(2)14-28-20-5-3-4-16(12-20)13-26(19-10-11-19)21(27)17-6-8-18(9-7-17)22(23,24)25/h3-9,12,15,19H,10-11,13-14H2,1-2H3
• InChIKey: RYCVBFBQKLDRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-(3-isobutoxybenzyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.425756
• LogD (pH = 7.4): 5.4257565
• Log P: 5.4257565
• 摩尔折射率: 102.9347 cm^3
• 极化性: 38.416897 Å^3
• 极化表面积: 29.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 5.54
• LOG S: -6.4
• 极化表面积: 29.54 Å^2