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

• ChemBase编号: 658625
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCC(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C17H21ClN2O4/c1-11(2)6-7-19-17(21)15-9-13(24-20-15)10-23-16-5-4-12(22-3)8-14(16)18/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,21)
• InChIKey: YMHWUKIUWWZUPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3420522
• LogD (pH = 7.4): 3.342046
• Log P: 3.3420525
• 摩尔折射率: 91.7466 cm^3
• 极化性: 34.95328 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8