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

• ChemBase编号: 713883
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-22-16-10-15(5-6-18(16)28-13)26-12-19-23-17(11-27-19)20(25)21-8-7-14-4-3-9-24(14)2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,21,25)
• InChIKey: OGGOWWSYKRMEFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4673299
• LogD (pH = 7.4): 0.028396167
• Log P: 1.8227316
• 摩尔折射率: 106.3804 cm^3
• 极化性: 42.009834 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: 1.04
• LOG S: -3.01
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7