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

• ChemBase编号: 455374
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C(=O)(N(Cc1cc(no1)c1ccccc1)C)C(c1ccccc1)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-15(16-9-5-3-6-10-16)20(23)22(2)14-18-13-19(21-24-18)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3
• InChIKey: IRQOBWGVDZXPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.836485
• LogD (pH = 7.4): 3.8364851
• Log P: 3.8364851
• 摩尔折射率: 94.252 cm^3
• 极化性: 37.297462 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: 2.58
• LOG S: -3.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5