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

• ChemBase编号: 447380
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(nc(on1)CCn1c(=O)c2c(nc1)cccc2C)c1ncccc1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N5O2/c1-12-5-4-7-13-16(12)18(24)23(11-20-13)10-8-15-21-17(22-25-15)14-6-2-3-9-19-14/h2-7,9,11H,8,10H2,1H3
• InChIKey: IVCIWKHZNQBDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-one
• 别名: 5-methyl-3-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-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): 2.7132497
• LogD (pH = 7.4): 2.7141018
• Log P: 2.7141128
• 摩尔折射率: 104.9746 cm^3
• 极化性: 34.536663 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 4