N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 428647
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H18N2O5/c1-9-6-16(21)24-15-5-10(2)14(7-12(9)15)19-18(22)17-13(8-23-4)11(3)25-20-17/h5-7H,8H2,1-4H3,(H,19,22)
• InChIKey: AVOQENONVYVFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.513439
• Log P: 2.5137942
• 摩尔折射率: 94.1921 cm^3
• 极化性: 34.10503 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.464891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5137897

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1