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

• ChemBase编号: 441209
• 分子式: C18H16Cl2N4O3
• 平均质量: 407.25064
• 单一同位素质量: 406.05994575
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C18H16Cl2N4O3/c1-10-6-11(27-23-10)9-24(2)18(26)13-8-21-16(22-17(13)25)7-12-14(19)4-3-5-15(12)20/h3-6,8H,7,9H2,1-2H3,(H,21,22,25)
• InChIKey: ZMBMZZKOFQCRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.853407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.000384
• LogD (pH = 7.4): 4.0002418
• Log P: 4.0003905
• 摩尔折射率: 103.368 cm^3
• 极化性: 38.251945 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: 1.73
• LOG S: -3.65
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5