2-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 625407
• 分子式: C15H16ClFN2O4
• 平均质量: 342.7499432
• 单一同位素质量: 342.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H16ClFN2O4/c1-19(5-2-6-20)15(21)12-8-23-14(18-12)9-22-13-4-3-10(17)7-11(13)16/h3-4,7-8,20H,2,5-6,9H2,1H3
• InChIKey: WBQKHNWALHNXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3555526
• LogD (pH = 7.4): 1.3555526
• Log P: 1.3555526
• 摩尔折射率: 81.8489 cm^3
• 极化性: 31.022926 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.54
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7