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

• ChemBase编号: 606338
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)14(7-22)21-18(23)15-8-25-17(20-15)9-24-12-4-5-16-13(6-12)19-11(3)26-16/h4-6,8,10,14,22H,7,9H2,1-3H3,(H,21,23)
• InChIKey: IAVLBJJHURFWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.304205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8893621
• LogD (pH = 7.4): 1.8924862
• Log P: 1.8925312
• 摩尔折射率: 95.9914 cm^3
• 极化性: 38.176342 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7