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

• ChemBase编号: 337199
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cc(o1)CN(C(=O)CCOc1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCOc1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22(20(23)12-13-24-17-10-6-3-7-11-17)15-18-14-19(21-25-18)16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3
• InChIKey: AREIQPOBCWZOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2130752
• LogD (pH = 7.4): 3.2130754
• Log P: 3.2130754
• 摩尔折射率: 95.6171 cm^3
• 极化性: 37.953903 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7