N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 369662
• 分子式: C24H28F3NO3
• 平均质量: 435.4792296
• 单一同位素质量: 435.20212842
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1ccccc1C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C24H28F3NO3/c1-16(2)31-22-14-17(12-13-21(22)30-3)15-28(18-8-4-5-9-18)23(29)19-10-6-7-11-20(19)24(25,26)27/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3
• InChIKey: PIMRYZQBMFPLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.686302
• LogD (pH = 7.4): 5.686302
• Log P: 5.686302
• 摩尔折射率: 114.0231 cm^3
• 极化性: 42.79639 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.77
• LOG S: -5.82
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5