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

• ChemBase编号: 659749
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)scc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)C(c1nocc1)C
• InChI: InChI=1S/C15H18N2O2S/c1-10(13-7-8-19-16-13)17(2)15(18)14-12-6-4-3-5-11(12)9-20-14/h7-10H,3-6H2,1-2H3
• InChIKey: WNYWUAVPQOJCFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3756282
• LogD (pH = 7.4): 3.3756285
• Log P: 3.3756285
• 摩尔折射率: 79.3282 cm^3
• 极化性: 29.438696 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: 2.43
• LOG S: -3.39
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3