2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 447393
• 分子式: C17H15Cl2N5O4
• 平均质量: 424.2381
• 单一同位素质量: 423.05010935
• SMILES: n1c(noc1COC)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H15Cl2N5O4/c1-27-8-15-22-14(24-28-15)7-21-16(25)10-6-20-13(23-17(10)26)5-9-11(18)3-2-4-12(9)19/h2-4,6H,5,7-8H2,1H3,(H,21,25)(H,20,23,26)
• InChIKey: OBJWXGIFRCKEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.839298
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.499438
• LogD (pH = 7.4): 3.4992876
• Log P: 3.4994407
• 摩尔折射率: 103.5812 cm^3
• 极化性: 38.263256 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.94
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 7