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

• ChemBase编号: 712459
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H19N3O5S/c1-10-19-12-5-11(3-4-16(12)27-10)25-9-17-20-13(6-26-17)18(23)21(2)14-7-24-8-15(14)22/h3-6,14-15,22H,7-9H2,1-2H3/t14-,15-/m0/s1
• InChIKey: YNAQFYMAAOMFGL-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7100017
• LogD (pH = 7.4): 0.71313035
• Log P: 0.7131706
• 摩尔折射率: 95.8886 cm^3
• 极化性: 38.190514 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.43
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5