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

• ChemBase编号: 526130
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc(nn1C)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1nc(n(n1)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N5O3/c1-24-19(11-25-13-21-15-8-4-3-7-14(15)20(25)26)22-18(23-24)12-28-17-10-6-5-9-16(17)27-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: YGVDLUNZSOQOCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.197603
• LogD (pH = 7.4): 2.1984046
• Log P: 2.1984148
• 摩尔折射率: 116.8629 cm^3
• 极化性: 38.7578 Å^3
• 极化表面积: 81.84 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: 0
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6