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

• ChemBase编号: 338940
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)(C)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-12-20-14-8-13(6-7-16(14)27-12)25-10-17-21-15(9-26-17)18(24)22-19(2,3)11-23(4)5/h6-9H,10-11H2,1-5H3,(H,22,24)
• InChIKey: XYNRLULBVIPCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1906337
• LogD (pH = 7.4): 0.42285225
• Log P: 1.9943591
• 摩尔折射率: 103.3608 cm^3
• 极化性: 40.894684 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.9
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7