N-cyclopentyl-N'-[(2,4-dimethoxyphenyl)methyl]butanediamide

• ChemBase编号: 592329
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H26N2O4/c1-23-15-8-7-13(16(11-15)24-2)12-19-17(21)9-10-18(22)20-14-5-3-4-6-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: OGGMBNAFXOWZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2,4-dimethoxyphenyl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2,4-dimethoxyphenyl)methyl]succinamide
• 别名: N-cyclopentyl-N'-(2,4-dimethoxybenzyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.000853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1988163
• LogD (pH = 7.4): 1.1988164
• Log P: 1.1988164
• 摩尔折射率: 90.927 cm^3
• 极化性: 35.48253 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 1.95
• LOG S: -3.3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8