2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 661057
• 分子式: C17H14ClFN4O4
• 平均质量: 392.7688632
• 单一同位素质量: 392.06876085
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H14ClFN4O4/c1-9-4-15(24)23-14(21-9)6-20-17(25)12-7-27-16(22-12)8-26-13-3-2-10(19)5-11(13)18/h2-5,7H,6,8H2,1H3,(H,20,25)(H,21,23,24)
• InChIKey: AZABRRDWNBECJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1562414
• LogD (pH = 7.4): 1.1489311
• Log P: 1.1563365
• 摩尔折射率: 94.4042 cm^3
• 极化性: 35.096226 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.4
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6