2-(1,3-benzoxazol-2-yl)-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 667852
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cnccc1)C(=O)Cc1nc2c(o1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H17N5O2/c26-18(10-17-24-14-5-1-2-6-16(14)27-17)25-9-7-15-19(23-12-22-15)20(25)13-4-3-8-21-11-13/h1-6,8,11-12,20H,7,9-10H2,(H,22,23)
• InChIKey: JHVMQKFBBPOPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzoxazol-2-yl)-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzoxazol-2-yl)-1-[4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(1,3-benzoxazol-2-ylacetyl)-4-(3-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.117547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49965316
• LogD (pH = 7.4): 1.1169534
• Log P: 1.137852
• 摩尔折射率: 97.4261 cm^3
• 极化性: 38.604733 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.56
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3