2-ethyl-5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 445997
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(OC)ccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H22N4O3/c1-4-17-21-12(2)18(27-17)20(25)24-9-8-15-16(11-24)23-19(22-15)13-6-5-7-14(10-13)26-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,22,23)
• InChIKey: RDFHQNSCRYMIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 2-ethyl-5-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1576082
• LogD (pH = 7.4): 1.370262
• Log P: 1.3738636
• 摩尔折射率: 111.0833 cm^3
• 极化性: 38.516216 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.49
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4