3-{[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 589831
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c([nH]cn2)CCN1Cc1occc1
• Canonical SMILES: O=c1oc2c(n1CC1N(CCc3c1nc[nH]3)Cc1ccco1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19-23(15-5-1-2-6-17(15)26-19)11-16-18-14(20-12-21-18)7-8-22(16)10-13-4-3-9-25-13/h1-6,9,12,16H,7-8,10-11H2,(H,20,21)
• InChIKey: JNYRNQZIIXJBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.983971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6870124
• LogD (pH = 7.4): 1.5651338
• Log P: 1.6296765
• 摩尔折射率: 94.4907 cm^3
• 极化性: 36.117104 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.9
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4