1-{[(2-chloro-4-fluorophenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 761139
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)Nc1c(cc(cc1)F)Cl
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H19ClFN3O2/c1-18-13(21)15(7-3-2-4-8-15)20-14(22)19-12-6-5-10(17)9-11(12)16/h5-6,9H,2-4,7-8H2,1H3,(H,18,21)(H2,19,20,22)
• InChIKey: WHOMZVOWHSHYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-chloro-4-fluorophenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-{[(2-chloro-4-fluorophenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide
• 别名: 1-({[(2-chloro-4-fluorophenyl)amino]carbonyl}amino)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.254557
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7699678
• LogD (pH = 7.4): 2.769962
• Log P: 2.7699678
• 摩尔折射率: 83.3731 cm^3
• 极化性: 31.3728 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: 2.03
• LOG S: -3.32
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3