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

• ChemBase编号: 392415
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(C(=O)NCC(C)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(=O)NCC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)10-19-15(22)16(23)20-12-7-8-13(14(9-12)25-6)21-17(24)18(3,4)5/h7-9,11H,10H2,1-6H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: HIPKGYIXZHSNNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.101431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7111614
• LogD (pH = 7.4): 2.7110808
• Log P: 2.7111626
• 摩尔折射率: 98.2076 cm^3
• 极化性: 36.73214 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: 1.05
• LOG S: -2.64
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7