3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 716482
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1nc(no1)c1occc1
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H11N5O3/c1-18-9-4-5-15-7-10(9)19(14(18)20)8-12-16-13(17-22-12)11-3-2-6-21-11/h2-7H,8H2,1H3
• InChIKey: AOYHJSBIMHYPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylimidazo[4,5-c]pyridin-2-one
• 别名: 3-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6333528
• LogD (pH = 7.4): 1.6414579
• Log P: 1.6415625
• 摩尔折射率: 86.4274 cm^3
• 极化性: 28.496868 Å^3
• 极化表面积: 88.5 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: 1.39
• LOG S: -2.56
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 3