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

• ChemBase编号: 463384
• 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)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H19N3O4S/c1-3-22-7-6-18-17(21)14-9-24-16(20-14)10-23-12-4-5-15-13(8-12)19-11(2)25-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: AQIKTYFTCQJNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.51
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.79

JChem

• 摩尔折射率: 92.0768 cm^3
• 极化性: 36.413616 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.188336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5852263
• LogD (pH = 7.4): 1.588349
• Log P: 1.5883954