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

• ChemBase编号: 431611
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O5S/c1-10-19-12-5-11(3-4-16(12)27-10)25-9-17-20-14(7-26-17)18(22)21-13-6-24-8-15(13)23-2/h3-5,7,13,15H,6,8-9H2,1-2H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: KYSRBVIRWXOPBX-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1294521
• LogD (pH = 7.4): 1.1325759
• Log P: 1.132621
• 摩尔折射率: 95.7431 cm^3
• 极化性: 38.25989 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.08
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6