N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide

• ChemBase编号: 774736
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C(=O)(C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC)Nc1c(CC)cccc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C22H27N3O4/c1-6-14-9-7-8-10-16(14)24-20(27)19(26)23-15-11-12-17(18(13-15)29-5)25-21(28)22(2,3)4/h7-13H,6H2,1-5H3,(H,23,26)(H,24,27)(H,25,28)
• InChIKey: LXGAIJHMNLEVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-N'-(2-ethylphenyl)ethanediamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-N'-(2-ethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.804042
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4424157
• LogD (pH = 7.4): 4.442255
• Log P: 4.4424176
• 摩尔折射率: 115.664 cm^3
• 极化性: 42.533855 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -4.01
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7