N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 611045
• 分子式: C26H23F4NO3
• 平均质量: 473.4593328
• 单一同位素质量: 473.16140648
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C26H23F4NO3/c1-33-24-14-18(4-13-23(24)34-16-17-2-9-21(27)10-3-17)15-31(22-11-12-22)25(32)19-5-7-20(8-6-19)26(28,29)30/h2-10,13-14,22H,11-12,15-16H2,1H3
• InChIKey: HWVKCSWWHXOFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.890957
• LogD (pH = 7.4): 5.890957
• Log P: 5.890957
• 摩尔折射率: 120.4827 cm^3
• 极化性: 44.73863 Å^3
• 极化表面积: 38.77 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: 5.73
• LOG S: -7.19
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7