N-ethyl-4-methoxy-N-[1-(4-methoxyphenyl)propyl]cyclohexane-1-carboxamide

• ChemBase编号: 531918
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)CC)CC)C1CCC(CC1)OC
• Canonical SMILES: COC1CCC(CC1)C(=O)N(C(c1ccc(cc1)OC)CC)CC
• InChI: InChI=1S/C20H31NO3/c1-5-19(15-7-11-17(23-3)12-8-15)21(6-2)20(22)16-9-13-18(24-4)14-10-16/h7-8,11-12,16,18-19H,5-6,9-10,13-14H2,1-4H3
• InChIKey: ZQVMMSIAMBQTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methoxy-N-[1-(4-methoxyphenyl)propyl]cyclohexane-1-carboxamide
• IUPAC传统名: N-ethyl-4-methoxy-N-[1-(4-methoxyphenyl)propyl]cyclohexane-1-carboxamide
• 别名: N-ethyl-4-methoxy-N-[1-(4-methoxyphenyl)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6496794
• LogD (pH = 7.4): 3.649681
• Log P: 3.6496813
• 摩尔折射率: 96.6494 cm^3
• 极化性: 37.953182 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7