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

• ChemBase编号: 785497
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)O
• InChI: InChI=1S/C17H19N3O4S/c1-3-11(21)7-18-17(22)14-8-24-16(20-14)9-23-12-4-5-15-13(6-12)19-10(2)25-15/h4-6,8,11,21H,3,7,9H2,1-2H3,(H,18,22)
• InChIKey: ZAGJCFGBUIMCGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5243893
• LogD (pH = 7.4): 1.527512
• Log P: 1.5275583
• 摩尔折射率: 91.5198 cm^3
• 极化性: 36.343605 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: 0.64
• LOG S: -2.38
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7