2-[(2,6-dichlorophenyl)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 794230
• 分子式: C18H16Cl2N4O3
• 平均质量: 407.25064
• 单一同位素质量: 406.05994575
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1c(C)noc1C
• InChI: InChI=1S/C18H16Cl2N4O3/c1-9-12(10(2)27-24-9)7-22-17(25)13-8-21-16(23-18(13)26)6-11-14(19)4-3-5-15(11)20/h3-5,8H,6-7H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: LYZVNRRZJHOGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.851986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.045656
• LogD (pH = 7.4): 4.045552
• Log P: 4.045701
• 摩尔折射率: 103.7435 cm^3
• 极化性: 38.178715 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: 3.27
• LOG S: -4.96
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5