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

• ChemBase编号: 518120
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C14H16N2O2S/c1-9-6-11(16-18-9)8-15-14(17)13-7-10-4-2-3-5-12(10)19-13/h6-7H,2-5,8H2,1H3,(H,15,17)
• InChIKey: DSQDOBPEMCKABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9151876
• LogD (pH = 7.4): 2.9151888
• Log P: 2.9151888
• 摩尔折射率: 75.0254 cm^3
• 极化性: 27.537424 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.56
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3