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

• ChemBase编号: 388340
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O5S/c1-12-5-6-14(9-13(12)2)25-11-15-10-17(21-26-15)18(22)20-16(7-8-27-4)19(23)24-3/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,20,22)
• InChIKey: CXSMZDDYVYRPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.243554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1556735
• LogD (pH = 7.4): 3.155668
• Log P: 3.1556737
• 摩尔折射率: 104.5751 cm^3
• 极化性: 39.72713 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.0
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8