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

• ChemBase编号: 374593
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)16(8-22)20-18(23)15-7-13(25-21-15)9-24-12-4-5-17-14(6-12)19-11(3)26-17/h4-7,10,16,22H,8-9H2,1-3H3,(H,20,23)
• InChIKey: SVGFCULBQWXFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1588092
• LogD (pH = 7.4): 2.161974
• Log P: 2.1620197
• 摩尔折射率: 97.2745 cm^3
• 极化性: 38.180515 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: 2.83
• LOG S: -4.68
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6