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

• ChemBase编号: 592287
• 分子式: C23H21N5O3S
• 平均质量: 447.50954
• 单一同位素质量: 447.13651056
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H21N5O3S/c1-14-24-19-11-15(7-8-21(19)32-14)30-13-16-12-20(27-31-16)23(29)28(2)10-9-22-25-17-5-3-4-6-18(17)26-22/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)
• InChIKey: YYEMRIZJXVCJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8628
• LogD (pH = 7.4): 3.0887535
• Log P: 3.092638
• 摩尔折射率: 120.014 cm^3
• 极化性: 47.741318 Å^3
• 极化表面积: 97.14 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: 3.13
• LOG S: -6.01
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7