N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide

• ChemBase编号: 687698
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: c1(C(F)(F)F)c(NC(=O)NCCC(=O)NC2CCCCC2)c(F)ccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c18-13-8-4-7-12(17(19,20)21)15(13)24-16(26)22-10-9-14(25)23-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,23,25)(H2,22,24,26)
• InChIKey: ICKVEHWXTOCOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-({[2-fluoro-6-(trifluoromethyl)phenyl]amino}carbonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.876405
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0526354
• LogD (pH = 7.4): 3.0524995
• Log P: 3.052637
• 摩尔折射率: 89.2016 cm^3
• 极化性: 32.523838 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.21
• LOG S: -4.68
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6