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

• ChemBase编号: 515854
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1noc(c1)COc1ccc(c(c1)C)C)CC(C)C
• InChI: InChI=1S/C20H26N2O5/c1-12(2)8-18(20(24)25-5)21-19(23)17-10-16(27-22-17)11-26-15-7-6-13(3)14(4)9-15/h6-7,9-10,12,18H,8,11H2,1-5H3,(H,21,23)/t18-/m0/s1
• InChIKey: RXYIPCVNHJOKDQ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.243774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7583554
• LogD (pH = 7.4): 3.75835
• Log P: 3.7583554
• 摩尔折射率: 101.16 cm^3
• 极化性: 38.49447 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: 4.27
• LOG S: -5.74
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7