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

• ChemBase编号: 590419
• 分子式: C18H12N6O2
• 平均质量: 344.32688
• 单一同位素质量: 344.10217365
• SMILES: c1(c2nc(on2)Cn2c(=O)c3c(nc2)cccc3)nc2n(c1)cccc2
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H12N6O2/c25-18-12-5-1-2-6-13(12)19-11-24(18)10-16-21-17(22-26-16)14-9-23-8-4-3-7-15(23)20-14/h1-9,11H,10H2
• InChIKey: NKCVCAWPPFFVAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1760528
• LogD (pH = 7.4): 2.22492
• Log P: 2.2255816
• 摩尔折射率: 107.2693 cm^3
• 极化性: 34.802555 Å^3
• 极化表面积: 88.89 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: 2.44
• LOG S: -3.79
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3