methyl 2-[N-methyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]acetate

• ChemBase编号: 558336
• 分子式: C17H17N3O5S
• 平均质量: 375.39898
• 单一同位素质量: 375.08889166
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H17N3O5S/c1-10-18-13-6-11(4-5-15(13)26-10)24-9-12-7-14(19-25-12)17(22)20(2)8-16(21)23-3/h4-7H,8-9H2,1-3H3
• InChIKey: XAJJONYRLILFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-1-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]acetate
• 别名: methyl N-methyl-N-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3923943
• LogD (pH = 7.4): 1.3955644
• Log P: 1.395605
• 摩尔折射率: 93.3182 cm^3
• 极化性: 36.539192 Å^3
• 极化表面积: 94.76 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: 0
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6