N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 367139
• 分子式: C24H28FNO2
• 平均质量: 381.4830232
• 单一同位素质量: 381.21040736
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCc1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C24H28FNO2/c25-23-12-5-4-10-20(23)17-28-22-11-6-7-18(15-22)16-26(21-13-14-21)24(27)19-8-2-1-3-9-19/h4-7,10-12,15,19,21H,1-3,8-9,13-14,16-17H2
• InChIKey: LKCRDQLFDUAMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-{3-[(2-fluorobenzyl)oxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4301066
• LogD (pH = 7.4): 5.4301076
• Log P: 5.4301076
• 摩尔折射率: 108.5775 cm^3
• 极化性: 42.087654 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.85
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7