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

• ChemBase编号: 491421
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC
• InChI: InChI=1S/C17H19N3O3S/c1-4-20(5-2)17(21)14-9-23-16(19-14)10-22-12-6-7-15-13(8-12)18-11(3)24-15/h6-9H,4-5,10H2,1-3H3
• InChIKey: IFASFAXEVCNPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.212686
• LogD (pH = 7.4): 2.2158148
• Log P: 2.215855
• 摩尔折射率: 90.6786 cm^3
• 极化性: 35.69243 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4