3-acetamido-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 557761
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: c1(c(NC(=O)C)ccs1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1sccc1NC(=O)C)C
• InChI: InChI=1S/C14H17N3O2S2/c1-4-10-12(21-9(3)17-10)7-15-14(19)13-11(5-6-20-13)16-8(2)18/h5-6H,4,7H2,1-3H3,(H,15,19)(H,16,18)
• InChIKey: VDCXGBDGUDNQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.069128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3174636
• LogD (pH = 7.4): 2.318804
• Log P: 2.31883
• 摩尔折射率: 85.0502 cm^3
• 极化性: 31.37823 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5