2-(2,2-dimethylpropanamido)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,5-dimethylthiophene-3-carboxamide

• ChemBase编号: 409039
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C)c1ccccn1
• InChI: InChI=1S/C20H27N3O3S/c1-13-11-14(17(27-13)22-19(25)20(2,3)4)18(24)23(5)16(12-26-6)15-9-7-8-10-21-15/h7-11,16H,12H2,1-6H3,(H,22,25)
• InChIKey: WSZUYOHAZQVNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,5-dimethylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,5-dimethylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-(2-methoxy-1-pyridin-2-ylethyl)-N,5-dimethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.358279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2916856
• LogD (pH = 7.4): 4.3034253
• Log P: 4.304037
• 摩尔折射率: 107.5395 cm^3
• 极化性: 40.77554 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.25
• LOG S: -2.66
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7