ethyl 3-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate

• ChemBase编号: 352124
• 分子式: C20H25ClN2O6
• 平均质量: 424.8753
• 单一同位素质量: 424.14011421
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C20H25ClN2O6/c1-5-27-19(24)10-16(12(2)3)22-20(25)17-9-14(29-23-17)11-28-18-7-6-13(26-4)8-15(18)21/h6-9,12,16H,5,10-11H2,1-4H3,(H,22,25)
• InChIKey: BUIBBJZCXDWEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• IUPAC传统名: ethyl 3-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• 别名: ethyl 3-[({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]-4-methylpentanoate

理论计算性质

JChem

• Acid pKa: 12.292602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2529025
• LogD (pH = 7.4): 3.2528977
• Log P: 3.2529025
• 摩尔折射率: 107.0405 cm^3
• 极化性: 41.30304 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.62
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 7