3-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 527542
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H20N4O4/c1-25-13-4-2-3-12(9-13)17-19-14-5-6-21(10-15(14)20-17)16(23)11-22-7-8-26-18(22)24/h2-4,9H,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: DXTRVXJMMYIHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.679166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052635156
• LogD (pH = 7.4): 0.2653813
• Log P: 0.26898494
• 摩尔折射率: 103.5216 cm^3
• 极化性: 36.345295 Å^3
• 极化表面积: 87.76 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: 1.2
• LOG S: -2.82
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4