3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 416683
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC[C@@H](c1ccccc1)O)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H23N3O5/c1-2-28-11-10-23-18-16(12-15(13-21-18)19(25)26)22(20(23)27)9-8-17(24)14-6-4-3-5-7-14/h3-7,12-13,17,24H,2,8-11H2,1H3,(H,25,26)/t17-/m0/s1
• InChIKey: CBUYPTSYNLEAGR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7186267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.047397748
• LogD (pH = 7.4): -1.5642899
• Log P: 1.7337065
• 摩尔折射率: 102.872 cm^3
• 极化性: 39.041817 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 9