methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase编号: 704756
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C18H22N2O5/c1-12-6-7-13(2)16(9-12)24-11-14-10-15(20-25-14)18(22)19-8-4-5-17(21)23-3/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,19,22)
• InChIKey: DRJMUGFPJRJRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• 别名: methyl 4-[({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 12.180344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.461155
• LogD (pH = 7.4): 2.4611485
• Log P: 2.461155
• 摩尔折射率: 92.4469 cm^3
• 极化性: 34.83192 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.53
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8