4-cyano-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 490177
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(C#N)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#N)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-22(19(23)16-9-7-14(12-20)8-10-16)13-17-11-18(21-24-17)15-5-3-2-4-6-15/h2-11H,13H2,1H3
• InChIKey: VCPXSOQITZFICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-cyano-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-cyano-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1694293
• LogD (pH = 7.4): 3.1694298
• Log P: 3.1694298
• 摩尔折射率: 91.3477 cm^3
• 极化性: 35.201283 Å^3
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 4