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

• ChemBase编号: 413815
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C14H17N3OS2/c15-14-17-10(8-20-14)5-6-16-13(18)12-11-4-2-1-3-9(11)7-19-12/h7-8H,1-6H2,(H2,15,17)(H,16,18)
• InChIKey: VHKBASCINKPWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9107249
• LogD (pH = 7.4): 2.9689734
• Log P: 2.9697723
• 摩尔折射率: 82.5771 cm^3
• 极化性: 30.542585 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4