1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 747580
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C19H23N5O4/c1-11-8-17(25)28-16-7-12(2)15(9-14(11)16)22-19(26)21-13(3)18-23-20-10-24(18)5-6-27-4/h7-10,13H,5-6H2,1-4H3,(H2,21,22,26)
• InChIKey: QSMFDQMWKUBZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.906657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1880916
• LogD (pH = 7.4): 1.1881977
• Log P: 1.1881992
• 摩尔折射率: 106.8529 cm^3
• 极化性: 38.887276 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 6