N-methyl-1-{[(2,3,5-trifluorophenyl)carbamoyl]amino}cyclohexane-1-carboxamide

• ChemBase编号: 516573
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1cc(F)cc(c1F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-19-13(22)15(5-3-2-4-6-15)21-14(23)20-11-8-9(16)7-10(17)12(11)18/h7-8H,2-6H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: IJQNCZSXPMNXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[(2,3,5-trifluorophenyl)carbamoyl]amino}cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-1-{[(2,3,5-trifluorophenyl)carbamoyl]amino}cyclohexane-1-carboxamide
• 别名: N-methyl-1-({[(2,3,5-trifluorophenyl)amino]carbonyl}amino)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.025596
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4513257
• LogD (pH = 7.4): 2.4512293
• Log P: 2.4513268
• 摩尔折射率: 79.0011 cm^3
• 极化性: 28.991695 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.71
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3