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

• ChemBase编号: 637832
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)C2Cc3c(OC2)ccc(c3)OC)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19N3O3/c1-22-13-2-3-16-11(7-13)6-12(9-23-16)17(21)20-5-4-14-15(8-20)19-10-18-14/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,18,19)
• InChIKey: WHCDQJMIPIESAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048779417
• LogD (pH = 7.4): 0.56341374
• Log P: 0.5800851
• 摩尔折射率: 84.9392 cm^3
• 极化性: 32.58595 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2