N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 776528
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H20N2O5/c1-10-14-6-5-13(24-4)7-17(14)25-19(23)15(10)8-18(22)20-9-16-11(2)21-26-12(16)3/h5-7H,8-9H2,1-4H3,(H,20,22)
• InChIKey: GMYMPGRDBVNEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3051195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2816011
• LogD (pH = 7.4): 1.2816433
• Log P: 1.2816437
• 摩尔折射率: 95.432 cm^3
• 极化性: 35.942757 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 5