3-(2-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 473528
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)C)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25-20(23-19(24-25)13-15-7-3-6-10-18(15)28-2)11-12-26-14-22-17-9-5-4-8-16(17)21(26)27/h3-10,14H,11-13H2,1-2H3
• InChIKey: ONDZEZLHNVDWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}ethyl)quinazolin-4-one
• 别名: 3-{2-[3-(2-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7052038
• LogD (pH = 7.4): 2.7071483
• Log P: 2.707173
• 摩尔折射率: 120.3221 cm^3
• 极化性: 39.821186 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6