5-methoxy-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 440530
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c(cc(cc1)OC)O)C2
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O4/c1-27-14-5-3-4-13(10-14)20-22-17-8-9-24(12-18(17)23-20)21(26)16-7-6-15(28-2)11-19(16)25/h3-7,10-11,25H,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: YSZMVISFAIUVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 5-methoxy-2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• 别名: 5-methoxy-2-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.085758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5283775
• LogD (pH = 7.4): 2.6613185
• Log P: 2.7457638
• 摩尔折射率: 115.2814 cm^3
• 极化性: 40.270958 Å^3
• 极化表面积: 87.68 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: 2.8
• LOG S: -3.78
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4