2-(2,2-dimethylpropanamido)-N-(furan-3-ylmethyl)-N,5-dimethylthiophene-3-carboxamide

• ChemBase编号: 390570
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)N(Cc1cocc1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-11-8-13(14(23-11)18-16(21)17(2,3)4)15(20)19(5)9-12-6-7-22-10-12/h6-8,10H,9H2,1-5H3,(H,18,21)
• InChIKey: FPQRHSUCGYTNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-(furan-3-ylmethyl)-N,5-dimethylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-(furan-3-ylmethyl)-N,5-dimethylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-(3-furylmethyl)-N,5-dimethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.35953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.415497
• LogD (pH = 7.4): 4.4150496
• Log P: 4.4155025
• 摩尔折射率: 91.9432 cm^3
• 极化性: 34.18052 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.19
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5