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

• ChemBase编号: 629688
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)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)ccc1C
• InChI: InChI=1S/C19H24N2O5/c1-11(2)17(19(23)24-5)20-18(22)15-9-14(26-21-15)10-25-16-8-12(3)6-7-13(16)4/h6-9,11,17H,10H2,1-5H3,(H,20,22)/t17-/m0/s1
• InChIKey: MAQNGJWUOKEHGC-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.33

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.24121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3917403
• LogD (pH = 7.4): 3.3917348
• Log P: 3.3917406
• 摩尔折射率: 96.482 cm^3
• 极化性: 36.66314 Å^3
• 极化表面积: 90.66 Å^2