2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(morpholin-4-yl)butyl]thiophene-3-carboxamide

• ChemBase编号: 544163
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(c(C(=O)NCC(N2CCOCC2)CC)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-6-14(22-7-9-25-10-8-22)12-20-16(23)15-11-13(2)26-17(15)21-18(24)19(3,4)5/h11,14H,6-10,12H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: ZWZKEAWBZNHXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(morpholin-4-yl)butyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(morpholin-4-yl)butyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-(2-morpholin-4-ylbutyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.365468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.082198
• LogD (pH = 7.4): 4.020939
• Log P: 4.066349
• 摩尔折射率: 105.9569 cm^3
• 极化性: 40.250717 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.31
• LOG S: -4.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7