7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 449155
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(nn1CCO)COc1ccccc1)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)ncn(c2=O)C)COc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-24-13-21-17-11-14(7-8-16(17)20(24)27)19-22-18(23-25(19)9-10-26)12-28-15-5-3-2-4-6-15/h2-8,11,13,26H,9-10,12H2,1H3
• InChIKey: KXEGVKHUQPGROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-3-methylquinazolin-4-one
• 别名: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.38079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8597679
• LogD (pH = 7.4): 1.8616459
• Log P: 1.86167
• 摩尔折射率: 127.854 cm^3
• 极化性: 39.363125 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6