2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase编号: 632237
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12OC(C(=O)N3Cc4c([nH]cn4)CC3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H25N3O3/c1-11-12(2)18-14(13(3)17(11)24)5-7-20(4,26-18)19(25)23-8-6-15-16(9-23)22-10-21-15/h10,24H,5-9H2,1-4H3,(H,21,22)
• InChIKey: NTZXNFYFRDDJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol
• 别名: 2,5,7,8-tetramethyl-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)chroman-6-ol

理论计算性质

JChem

• Acid pKa: 10.644052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1872175
• LogD (pH = 7.4): 2.701596
• Log P: 2.7185087
• 摩尔折射率: 100.0378 cm^3
• 极化性: 37.801548 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.28
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 1