N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 558002
• 分子式: C15H14N2O2S
• 平均质量: 286.34886
• 单一同位素质量: 286.0775987
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)sc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)C(c1nocc1)C
• InChI: InChI=1S/C15H14N2O2S/c1-10(12-7-8-19-16-12)17(2)15(18)14-9-11-5-3-4-6-13(11)20-14/h3-10H,1-2H3
• InChIKey: HXFRJRJTVYIKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.018957
• LogD (pH = 7.4): 3.0189571
• Log P: 3.0189571
• 摩尔折射率: 78.0803 cm^3
• 极化性: 30.441269 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.51
• LOG S: -3.43
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3