N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-propylthiophene-3-carboxamide

• ChemBase编号: 666936
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)N(Cc2nc(no2)C)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-4-5-11-6-10(8-19-11)13(17)16(3)7-12-14-9(2)15-18-12/h6,8H,4-5,7H2,1-3H3
• InChIKey: PGWDQUYFTPNXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6980922
• LogD (pH = 7.4): 2.6980922
• Log P: 2.6980922
• 摩尔折射率: 75.397 cm^3
• 极化性: 27.492119 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5