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

• ChemBase编号: 445293
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O4S/c1-15-23-19-11-17(7-8-21(19)30-15)28-14-18-12-20(24-29-18)22(27)25(9-10-26)13-16-5-3-2-4-6-16/h2-8,11-12,26H,9-10,13-14H2,1H3
• InChIKey: ZDSQFJODFMSZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8028882
• LogD (pH = 7.4): 2.8060582
• Log P: 2.8060987
• 摩尔折射率: 113.3694 cm^3
• 极化性: 44.06059 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.87
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8