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

• ChemBase编号: 843526
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C13H16N4OS2/c14-13-17-16-10(20-13)5-6-15-12(18)11-9-4-2-1-3-8(9)7-19-11/h7H,1-6H2,(H2,14,17)(H,15,18)
• InChIKey: QESCZQOWUUSIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.100542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0777164
• LogD (pH = 7.4): 2.0777202
• Log P: 2.0777202
• 摩尔折射率: 82.5491 cm^3
• 极化性: 29.727139 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 1.62
• LOG S: -2.83
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4