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

• ChemBase编号: 610687
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1oc(cc1C)CC(=O)Nc1ccc(NC(=O)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H19N3O3/c1-13-3-5-15(6-4-13)20(25)22-17-9-7-16(8-10-17)21-19(24)12-18-11-14(2)23-26-18/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: ASHDNAJIHOCUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]phenyl}benzamide
• 别名: 4-methyl-N-(4-{[(3-methylisoxazol-5-yl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.814247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.066514
• LogD (pH = 7.4): 3.0665188
• Log P: 3.0665188
• 摩尔折射率: 102.1286 cm^3
• 极化性: 36.921234 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5