N-(3,5-dimethoxyphenyl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide

• ChemBase编号: 482044
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(NC(=O)CNC[C@@H]2[C@H](O)CCCC2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CNC[C@H]2CCCC[C@H]2O)cc(c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-22-14-7-13(8-15(9-14)23-2)19-17(21)11-18-10-12-5-3-4-6-16(12)20/h7-9,12,16,18,20H,3-6,10-11H2,1-2H3,(H,19,21)/t12-,16-/m1/s1
• InChIKey: ZZWJALBBXIXDHF-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 12.835733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5888785
• LogD (pH = 7.4): 0.10161277
• Log P: 1.1731857
• 摩尔折射率: 89.2974 cm^3
• 极化性: 34.56376 Å^3
• 极化表面积: 79.82 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: 5
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.27
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7