N-cyclohexyl-3-({[2-(trifluoromethoxy)phenyl]carbamoyl}amino)propanamide

• ChemBase编号: 363616
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(Oc1c(NC(=O)NCCC(=O)NC2CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)26-14-9-5-4-8-13(14)23-16(25)21-11-10-15(24)22-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,22,24)(H2,21,23,25)
• InChIKey: AHRMUEPBVXPTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.814498
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4631982
• LogD (pH = 7.4): 3.4631824
• Log P: 3.4631984
• 摩尔折射率: 86.0818 cm^3
• 极化性: 33.468315 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7