5-acetyl-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 821823
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(s1)C(=O)C)CC
• InChI: InChI=1S/C15H19N3O3S/c1-4-6-14-16-13(17-21-14)9-18(5-2)15(20)12-8-7-11(22-12)10(3)19/h7-8H,4-6,9H2,1-3H3
• InChIKey: QYPKNYAXEKSCEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4218087
• LogD (pH = 7.4): 2.4218087
• Log P: 2.4218087
• 摩尔折射率: 85.1632 cm^3
• 极化性: 31.356133 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.96
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7