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

• ChemBase编号: 371201
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1cc(c(cc1)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)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O5/c1-11(2)17(19(23)24-5)20-18(22)16-9-15(26-21-16)10-25-14-7-6-12(3)13(4)8-14/h6-9,11,17H,10H2,1-5H3,(H,20,22)/t17-/m0/s1
• InChIKey: ZFUOKSYKPFCPGR-KRWDZBQOSA-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}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[5-(3,4-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.241211
• 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: 36.661976 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.22
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6