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

• ChemBase编号: 593447
• 分子式: C18H16Cl2N4O3
• 平均质量: 407.25064
• 单一同位素质量: 406.05994575
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C)c1ccon1
• InChI: InChI=1S/C18H16Cl2N4O3/c1-10(15-6-7-27-23-15)24(2)18(26)12-9-21-16(22-17(12)25)8-11-13(19)4-3-5-14(11)20/h3-7,9-10H,8H2,1-2H3,(H,21,22,25)
• InChIKey: ZVUVTDCYYRJXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8510065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.607639
• LogD (pH = 7.4): 4.607492
• Log P: 4.6076417
• 摩尔折射率: 102.8707 cm^3
• 极化性: 38.326775 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.55
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5