N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 530203
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)NC(c2c(ccc(c2)C)C)c2cnccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1cc(C)ccc1C)c1cccnc1)C
• InChI: InChI=1S/C21H23N3O2/c1-5-18-23-15(4)20(26-18)21(25)24-19(16-7-6-10-22-12-16)17-11-13(2)8-9-14(17)3/h6-12,19H,5H2,1-4H3,(H,24,25)
• InChIKey: IWYLXTSTQHGUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1182094
• LogD (pH = 7.4): 3.1814244
• Log P: 3.1823092
• 摩尔折射率: 101.1 cm^3
• 极化性: 38.17002 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: 2.99
• LOG S: -3.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5