methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate

• ChemBase编号: 767266
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N([C@H](C(=O)OC)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C18H23N3O4/c1-13(18(23)24-4)21(3)17(22)16-10-15(25-19-16)12-20(2)11-14-8-6-5-7-9-14/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
• InChIKey: YKJBWHRWDYAPAM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate
• IUPAC传统名: methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate
• 别名: methyl (2S)-2-[[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl](methyl)amino]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23678643
• LogD (pH = 7.4): 1.6378602
• Log P: 1.8001466
• 摩尔折射率: 94.3802 cm^3
• 极化性: 35.7979 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.37
• LOG S: -2.04
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8