ethyl 3-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-5-methylhexanoate

• ChemBase编号: 481914
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)c1noc(c1)COc1c(C)cccc1C)CC(C)C
• InChI: InChI=1S/C22H30N2O5/c1-6-27-20(25)11-17(10-14(2)3)23-22(26)19-12-18(29-24-19)13-28-21-15(4)8-7-9-16(21)5/h7-9,12,14,17H,6,10-11,13H2,1-5H3,(H,23,26)
• InChIKey: ZETHWEFXHYDJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-5-methylhexanoate
• IUPAC传统名: ethyl 3-{[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-5-methylhexanoate
• 别名: ethyl 3-[({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]-5-methylhexanoate

理论计算性质

JChem

• Acid pKa: 12.295487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.199987
• LogD (pH = 7.4): 4.199982
• Log P: 4.199987
• 摩尔折射率: 110.5329 cm^3
• 极化性: 42.165047 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.64
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8