2-[2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 681363
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CNCCc1[nH]c(=O)c2c(n1)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O2/c1-13-6-2-3-7-14(13)19-24-18(27-25-19)12-21-11-10-17-22-16-9-5-4-8-15(16)20(26)23-17/h2-9,21H,10-12H2,1H3,(H,22,23,26)
• InChIKey: OTLACJJINLSOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.897653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1394862
• LogD (pH = 7.4): 2.6408968
• Log P: 2.8636553
• 摩尔折射率: 115.2316 cm^3
• 极化性: 38.774548 Å^3
• 极化表面积: 92.41 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: 1.42
• LOG S: -3.05
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6