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

• ChemBase编号: 445054
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-11(2)8-21(4)18(22)15-9-24-17(20-15)10-23-13-5-6-16-14(7-13)19-12(3)25-16/h5-7,9H,1,8,10H2,2-4H3
• InChIKey: NIUZJWQTYBZRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-methyl-2-propen-1-yl)-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): 2.4736812
• LogD (pH = 7.4): 2.47681
• Log P: 2.47685
• 摩尔折射率: 94.6261 cm^3
• 极化性: 37.28381 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: 2.36
• LOG S: -3.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6