2-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 730988
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)c2c(n1)cccc2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nnn(c1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O3/c1-12-17(27-2)9-8-13(19(12)28-3)16-10-25(24-23-16)11-18-21-15-7-5-4-6-14(15)20(26)22-18/h4-10H,11H2,1-3H3,(H,21,22,26)
• InChIKey: RCONHIVKHKCZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[4-(2,4-dimethoxy-3-methylphenyl)-1,2,3-triazol-1-yl]methyl}-3H-quinazolin-4-one
• 别名: 2-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.5601015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7258923
• LogD (pH = 7.4): 2.7235372
• Log P: 2.726154
• 摩尔折射率: 116.881 cm^3
• 极化性: 40.10493 Å^3
• 极化表面积: 90.63 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: 1.82
• LOG S: -3.51
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 5