(2S,3R)-3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]butanamide

• ChemBase编号: 660945
• 分子式: C17H18N4O5S
• 平均质量: 390.41362
• 单一同位素质量: 390.0997907
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)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)c1coc(n1)COc1ccc2c(c1)nc(s2)C)O
• InChI: InChI=1S/C17H18N4O5S/c1-8(22)15(16(18)23)21-17(24)12-6-26-14(20-12)7-25-10-3-4-13-11(5-10)19-9(2)27-13/h3-6,8,15,22H,7H2,1-2H3,(H2,18,23)(H,21,24)/t8-,15+/m1/s1
• InChIKey: VNSXHRAYUABWKS-GLEZIHRCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: -0.07
• LOG S: -3.3
• 极化表面积: 140.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 3

JChem

• 摩尔折射率: 94.6479 cm^3
• 极化性: 37.62504 Å^3
• 极化表面积: 140.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.24996
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1151361
• LogD (pH = 7.4): -0.11201257
• Log P: -0.11196713