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

• ChemBase编号: 412036
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)onc(c1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-12(2)16(18(22)23-3)19-17(21)15-11-14(20-24-15)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H,19,21)/t16-/m0/s1
• InChIKey: LHUGXKPODQJRSD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.55529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.822523
• LogD (pH = 7.4): 2.8224974
• Log P: 2.822524
• 摩尔折射率: 89.6102 cm^3
• 极化性: 34.12173 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.91
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6