N-ethyl-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: 685642
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC(=C)C
• InChI: InChI=1S/C19H21N3O3S/c1-5-22(9-12(2)3)19(23)16-10-25-18(21-16)11-24-14-6-7-17-15(8-14)20-13(4)26-17/h6-8,10H,2,5,9,11H2,1,3-4H3
• InChIKey: ATOCTDGHFJUGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-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-ethyl-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): 2.8304892
• LogD (pH = 7.4): 2.833618
• Log P: 2.833658
• 摩尔折射率: 99.3747 cm^3
• 极化性: 39.12134 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6