N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanediamide

• ChemBase编号: 556412
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(c(cc(cc1OC)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCC(=O)Nc2cccc(c2)CC)cc(c1OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-5-15-7-6-8-17(11-15)24-21(26)10-9-20(25)23-14-16-12-18(27-2)22(29-4)19(13-16)28-3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: VJNSULBJUPLBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-(3,4,5-trimethoxybenzyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.135531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6620018
• LogD (pH = 7.4): 2.6620016
• Log P: 2.6620018
• 摩尔折射率: 112.1776 cm^3
• 极化性: 42.7056 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.45
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10