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

• ChemBase编号: 646027
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H20N2O3S/c1-24-17-8-4-3-7-15(17)16-11-14(25-22-16)12-21-20(23)19-10-13-6-2-5-9-18(13)26-19/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,21,23)
• InChIKey: JPKCUKLYXPIAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.317041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.429561
• LogD (pH = 7.4): 4.429561
• Log P: 4.429561
• 摩尔折射率: 101.5028 cm^3
• 极化性: 39.192783 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.96
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5