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

• ChemBase编号: 548285
• 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)NCC(CN(C)C)C
• Canonical SMILES: CN(CC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-12(9-23(3)4)8-20-19(24)16-10-26-18(22-16)11-25-14-5-6-17-15(7-14)21-13(2)27-17/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,24)
• InChIKey: ANUNUALYUSDREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5536972
• LogD (pH = 7.4): -0.27127868
• Log P: 1.8364906
• 摩尔折射率: 103.5856 cm^3
• 极化性: 40.894722 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.56
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8