N-[(2R)-1-hydroxypropan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 818453
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C16H17N3O4S/c1-9(6-20)17-16(21)13-7-23-15(19-13)8-22-11-3-4-14-12(5-11)18-10(2)24-14/h3-5,7,9,20H,6,8H2,1-2H3,(H,17,21)/t9-/m1/s1
• InChIKey: FNHYNDAQECNKEF-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxypropan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxypropan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(1R)-2-hydroxy-1-methylethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.310881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0018669
• LogD (pH = 7.4): 1.004991
• Log P: 1.0050359
• 摩尔折射率: 86.9958 cm^3
• 极化性: 34.512093 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.13
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6