2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 595486
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCN1C(=O)OCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN5O3/c1-24-16(13-4-2-3-5-14(13)20)23-15-10-12(11-22-17(15)24)18(26)21-6-7-25-8-9-28-19(25)27/h2-5,10-11H,6-9H2,1H3,(H,21,26)
• InChIKey: AKEWSZJTRKBAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0293481
• LogD (pH = 7.4): 2.0294054
• Log P: 2.029406
• 摩尔折射率: 113.4873 cm^3
• 极化性: 40.255753 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5