(1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 568138
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC)CCOc1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O4/c1-4-22(12-13-26-16-9-7-8-15(14-16)25-3)20(24)18-11-6-5-10-17(18)19(23)21-2/h7-9,14,17-18H,4-6,10-13H2,1-3H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: FSLDHDRMCHGAPV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.695713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0132296
• LogD (pH = 7.4): 2.0132303
• Log P: 2.0132303
• 摩尔折射率: 100.1843 cm^3
• 极化性: 39.161423 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8