3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylpropanamide

• ChemBase编号: 358209
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(nc(nc1C)C)CC(C(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H22N4O3/c1-10-7-18(24)26-17-6-11(2)16(8-15(10)17)21-19(25)12(3)9-23-14(5)20-13(4)22-23/h6-8,12H,9H2,1-5H3,(H,21,25)
• InChIKey: IFEPILPNZUJYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-methylpropanamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.271765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.659834
• LogD (pH = 7.4): 2.6607606
• Log P: 2.6607726
• 摩尔折射率: 111.6502 cm^3
• 极化性: 36.932602 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4