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

• ChemBase编号: 736645
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c([nH]cn2)CC1)c1nc[nH]c1
• Canonical SMILES: O=c1oc2c(n1CCN1CCc3c(C1c1nc[nH]c1)nc[nH]3)cccc2
• InChI: InChI=1S/C18H18N6O2/c25-18-24(14-3-1-2-4-15(14)26-18)8-7-23-6-5-12-16(22-11-21-12)17(23)13-9-19-10-20-13/h1-4,9-11,17H,5-8H2,(H,19,20)(H,21,22)
• InChIKey: IFZFTFWOUUHUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.539698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40143812
• LogD (pH = 7.4): 0.7779127
• Log P: 0.83681005
• 摩尔折射率: 94.6826 cm^3
• 极化性: 36.067883 Å^3
• 极化表面积: 90.14 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: 2
• Log P: 0.02
• LOG S: -2.07
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4