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

• ChemBase编号: 712861
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c26-15-5-3-4-14(12-15)20-19-16(22-13-23-19)8-9-24(20)10-11-25-17-6-1-2-7-18(17)28-21(25)27/h1-7,12-13,20,26H,8-11H2,(H,22,23)
• InChIKey: OHWQSCLVTUXQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(3-hydroxyphenyl)-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: 9.385726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3573321
• LogD (pH = 7.4): 2.2049286
• Log P: 2.2658644
• 摩尔折射率: 104.0807 cm^3
• 极化性: 39.838024 Å^3
• 极化表面积: 81.69 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: 1.68
• LOG S: -1.79
• 极化表面积: 87.29 Å^2
• 可自由旋转的化学键: 4