2-methoxy-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 414552
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N(Cc1cc(no1)c1ccccc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N(Cc1onc(c1)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22(20(23)19(24-2)16-11-7-4-8-12-16)14-17-13-18(21-25-17)15-9-5-3-6-10-15/h3-13,19H,14H2,1-2H3
• InChIKey: DDLZCQAKDQONIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-methyl-2-phenyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-methoxy-N-methyl-2-phenyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2214665
• LogD (pH = 7.4): 3.221467
• Log P: 3.221467
• 摩尔折射率: 95.7669 cm^3
• 极化性: 37.96282 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6