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

• ChemBase编号: 707108
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-12(2)5-6-13(3)21-20(24)17-10-26-19(23-17)11-25-15-7-8-18-16(9-15)22-14(4)27-18/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,24)
• InChIKey: ZWJANHVXSZFLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7474556
• LogD (pH = 7.4): 3.7505803
• Log P: 3.7506247
• 摩尔折射率: 103.7267 cm^3
• 极化性: 41.20361 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8