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

• ChemBase编号: 862533
• 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)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)O
• InChI: InChI=1S/C17H19N3O4S/c1-10(21)7-20(3)17(22)14-8-24-16(19-14)9-23-12-4-5-15-13(6-12)18-11(2)25-15/h4-6,8,10,21H,7,9H2,1-3H3
• InChIKey: TYYQQOKMOCAZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.225543
• LogD (pH = 7.4): 1.2286719
• Log P: 1.228712
• 摩尔折射率: 91.8925 cm^3
• 极化性: 36.343487 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.75
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6