N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide

• ChemBase编号: 684867
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-13-10-17(18(26-13)22-20(25)21(2,3)4)19(24)23(5)16-11-14-8-6-7-9-15(14)12-16/h6-10,16H,11-12H2,1-5H3,(H,22,25)
• InChIKey: KOYJRUSBUVERLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(2,2-dimethylpropanoyl)amino]-N,5-dimethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.359648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.663568
• LogD (pH = 7.4): 5.663121
• Log P: 5.6635737
• 摩尔折射率: 107.1646 cm^3
• 极化性: 40.226505 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4