N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-phenylphenyl)acetamide

• ChemBase编号: 678797
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(onc(c1)C)CN(C(=O)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-15-12-19(24-21-15)14-22(2)20(23)13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
• InChIKey: NCUQKOZFPDLZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-phenylphenyl)acetamide
• 别名: 2-biphenyl-4-yl-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0390143
• LogD (pH = 7.4): 3.0390186
• Log P: 3.0390189
• 摩尔折射率: 94.641 cm^3
• 极化性: 37.203793 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.97
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5