N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 396642
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1oc(cc1C)CC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H21N3O2/c1-13-6-7-16(9-14(13)2)20(17-5-4-8-21-12-17)22-19(24)11-18-10-15(3)23-25-18/h4-10,12,20H,11H2,1-3H3,(H,22,24)
• InChIKey: YJZCXVYPNPLTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.576131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.697406
• LogD (pH = 7.4): 2.7606404
• Log P: 2.761528
• 摩尔折射率: 96.8164 cm^3
• 极化性: 36.611443 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.88
• LOG S: -1.95
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5