2-(1,2-benzoxazol-3-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 339840
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: n1c(CC(=O)NCc2noc(c2)c2ccc(cc2)C)c2c(o1)cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H17N3O3/c1-13-6-8-14(9-7-13)19-10-15(22-26-19)12-21-20(24)11-17-16-4-2-3-5-18(16)25-23-17/h2-10H,11-12H2,1H3,(H,21,24)
• InChIKey: PCOJWKKVURVTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.626389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0481389
• LogD (pH = 7.4): 3.048139
• Log P: 3.0481393
• 摩尔折射率: 97.0695 cm^3
• 极化性: 38.863083 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5