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

• ChemBase编号: 588243
• 分子式: C17H17N3O5S
• 平均质量: 375.39898
• 单一同位素质量: 375.08889166
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H17N3O5S/c1-9(17(22)23-3)18-16(21)13-7-25-15(20-13)8-24-11-4-5-14-12(6-11)19-10(2)26-14/h4-7,9H,8H2,1-3H3,(H,18,21)/t9-/m1/s1
• InChIKey: DNDQSBKWZUZLFP-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• IUPAC传统名: methyl (2R)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• 别名: methyl N-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-D-alaninate

理论计算性质

JChem

• Acid pKa: 12.272903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4680355
• LogD (pH = 7.4): 1.4711592
• Log P: 1.4712045
• 摩尔折射率: 91.6323 cm^3
• 极化性: 36.535103 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.49
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6