N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 662942
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C13H15N3O2S/c1-8-15-16-12(18-8)6-14-13(17)10-7-19-11-5-3-2-4-9(10)11/h7H,2-6H2,1H3,(H,14,17)
• InChIKey: WWOGLPKZRZCIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.883225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3148416
• LogD (pH = 7.4): 1.3148417
• Log P: 1.3148417
• 摩尔折射率: 73.8651 cm^3
• 极化性: 26.702951 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.94
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3