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

• ChemBase编号: 845887
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1(c(=O)c2c(nc1)cccc2C)Cc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H13N5O2/c1-11-5-4-7-12-15(11)17(23)22(10-19-12)9-14-20-16(21-24-14)13-6-2-3-8-18-13/h2-8,10H,9H2,1H3
• InChIKey: OVXKMPPFHDXIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinazolin-4-one
• 别名: 5-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]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): 2.5230548
• LogD (pH = 7.4): 2.5233288
• Log P: 2.5233324
• 摩尔折射率: 100.2752 cm^3
• 极化性: 32.69906 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3