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

• ChemBase编号: 316863
• 分子式: C14H16N2OS2
• 平均质量: 292.41964
• 单一同位素质量: 292.07040514
• SMILES: c1(C(=O)NC(c2nccs2)C)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)NC(c1nccs1)C
• InChI: InChI=1S/C14H16N2OS2/c1-9(14-15-6-7-18-14)16-13(17)12-11-5-3-2-4-10(11)8-19-12/h6-9H,2-5H2,1H3,(H,16,17)
• InChIKey: FWNGGPVHFYFFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4377255
• LogD (pH = 7.4): 3.4378922
• Log P: 3.4378943
• 摩尔折射率: 78.0471 cm^3
• 极化性: 29.39342 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.54
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3