(2S,3R)-2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-3-hydroxybutanamide

• ChemBase编号: 461043
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1noc(c1)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C17H22N4O4/c1-11(22)15(16(18)23)19-17(24)14-8-13(25-20-14)10-21(2)9-12-6-4-3-5-7-12/h3-8,11,15,22H,9-10H2,1-2H3,(H2,18,23)(H,19,24)/t11-,15+/m1/s1
• InChIKey: HUDACINOHNSIOJ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-{[benzyl(methyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.260489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5709193
• LogD (pH = 7.4): -0.16927154
• Log P: -0.0067010955
• 摩尔折射率: 92.4991 cm^3
• 极化性: 35.0468 Å^3
• 极化表面积: 121.69 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: 3
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 8