N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylbutanediamide

• ChemBase编号: 569474
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OCC)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H30N2O4/c1-4-26-18-13-15(9-10-17(18)25-3)14-22(2)20(24)12-11-19(23)21-16-7-5-6-8-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,21,23)
• InChIKey: NDMSSDYPXFUIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylbutanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylsuccinamide
• 别名: N'-cyclopentyl-N-(3-ethoxy-4-methoxybenzyl)-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.363954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7793003
• LogD (pH = 7.4): 1.7793005
• Log P: 1.7793005
• 摩尔折射率: 100.5723 cm^3
• 极化性: 39.15812 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9