N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 611287
• 分子式: C17H24ClN3O4
• 平均质量: 369.84316
• 单一同位素质量: 369.14553394
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NCC1(O)CCCCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCC1(O)CCCCC1)Cl
• InChI: InChI=1S/C17H24ClN3O4/c1-25-10-15(22)20-12-5-6-13(18)14(9-12)21-16(23)19-11-17(24)7-3-2-4-8-17/h5-6,9,24H,2-4,7-8,10-11H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: AYNVZAWRLKPTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.964633
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8016573
• LogD (pH = 7.4): 1.8016462
• Log P: 1.8016574
• 摩尔折射率: 97.8117 cm^3
• 极化性: 36.664474 Å^3
• 极化表面积: 99.69 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: 4
• 质子供体: 4
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6