N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(trifluoromethyl)benzamide

• ChemBase编号: 444108
• 分子式: C23H24F3NO2
• 平均质量: 403.4373696
• 单一同位素质量: 403.17591367
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3NO2/c24-23(25,26)19-8-6-18(7-9-19)22(28)27(20-10-11-20)14-16-4-12-21(13-5-16)29-15-17-2-1-3-17/h4-9,12-13,17,20H,1-3,10-11,14-15H2
• InChIKey: HPTIIEGHSSZORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(trifluoromethyl)benzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.406599
• LogD (pH = 7.4): 5.406599
• Log P: 5.406599
• 摩尔折射率: 105.7335 cm^3
• 极化性: 39.533154 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.61
• LOG S: -6.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7