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

• ChemBase编号: 538124
• 分子式: C19H23ClN2O5
• 平均质量: 394.84932
• 单一同位素质量: 394.12954953
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C19H23ClN2O5/c1-10(2)17(19(24)25-5)21-18(23)15-8-14(27-22-15)9-26-13-6-11(3)16(20)12(4)7-13/h6-8,10,17H,9H2,1-5H3,(H,21,23)/t17-/m0/s1
• InChIKey: PUPWPLHNAZMWNJ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.241211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.995785
• LogD (pH = 7.4): 3.9957795
• Log P: 3.9957852
• 摩尔折射率: 101.2868 cm^3
• 极化性: 38.57739 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.71
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6