2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 627710
• 分子式: C16H12Cl2N4O3
• 平均质量: 379.19748
• 单一同位素质量: 378.02864562
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1ccon1
• InChI: InChI=1S/C16H12Cl2N4O3/c17-12-2-1-3-13(18)10(12)6-14-19-8-11(16(24)21-14)15(23)20-7-9-4-5-25-22-9/h1-5,8H,6-7H2,(H,20,23)(H,19,21,24)
• InChIKey: ABMFDKMFGHHVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(isoxazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.847868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8475564
• LogD (pH = 7.4): 3.8474088
• Log P: 3.847559
• 摩尔折射率: 93.4801 cm^3
• 极化性: 34.682354 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5