1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 710507
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cn2)CCOCC)Cc1c(onc1C)C
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H20N4O5/c1-4-25-6-5-20-15-14(7-12(8-18-15)16(22)23)21(17(20)24)9-13-10(2)19-26-11(13)3/h7-8H,4-6,9H2,1-3H3,(H,22,23)
• InChIKey: IMUDJDSYMPUROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.720811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78171384
• LogD (pH = 7.4): -2.2984936
• Log P: 0.9995586
• 摩尔折射率: 93.2273 cm^3
• 极化性: 34.351913 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 7