5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 316193
• 分子式: C19H18ClFN4O3
• 平均质量: 404.8226232
• 单一同位素质量: 404.10514636
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H18ClFN4O3/c1-11-7-12(2)24-18(23-11)5-6-22-19(26)16-9-14(28-25-16)10-27-17-4-3-13(21)8-15(17)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,26)
• InChIKey: COXLXDVYJCBLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8105438
• LogD (pH = 7.4): 2.811289
• Log P: 2.8113053
• 摩尔折射率: 101.7476 cm^3
• 极化性: 37.99145 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.68
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7