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

• ChemBase编号: 779415
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H17N3OS2/c1-9-16-17-13(19-9)6-7-15-14(18)12-8-10-4-2-3-5-11(10)20-12/h8H,2-7H2,1H3,(H,15,18)
• InChIKey: SHVJWYKXSSHUMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4778974
• LogD (pH = 7.4): 2.4779003
• Log P: 2.4779003
• 摩尔折射率: 82.7542 cm^3
• 极化性: 30.325514 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.59
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4