2-(2,2-dimethylpropanamido)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N,5-dimethylthiophene-3-carboxamide

• ChemBase编号: 609192
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1cc(c(cc1)OC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C22H30N2O4S/c1-8-28-18-12-15(9-10-17(18)27-7)13-24(6)20(25)16-11-14(2)29-19(16)23-21(26)22(3,4)5/h9-12H,8,13H2,1-7H3,(H,23,26)
• InChIKey: GMTOFLMJQNJXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N,5-dimethylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N,5-dimethylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-(3-ethoxy-4-methoxybenzyl)-N,5-dimethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.359539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3167167
• LogD (pH = 7.4): 5.3162694
• Log P: 5.3167224
• 摩尔折射率: 117.1048 cm^3
• 极化性: 44.17229 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8