5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxybutyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 852918
• 分子式: C16H19ClN2O5
• 平均质量: 354.78546
• 单一同位素质量: 354.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)COc1ccc(cc1Cl)OC)O
• InChI: InChI=1S/C16H19ClN2O5/c1-3-10(20)8-18-16(21)14-7-12(24-19-14)9-23-15-5-4-11(22-2)6-13(15)17/h4-7,10,20H,3,8-9H2,1-2H3,(H,18,21)
• InChIKey: MOFKMNWSCIJJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxybutyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxybutyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-hydroxybutyl)isoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.148989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9801296
• LogD (pH = 7.4): 1.9801228
• Log P: 1.9801297
• 摩尔折射率: 88.5595 cm^3
• 极化性: 33.79775 Å^3
• 极化表面积: 93.82 Å^2