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

• ChemBase编号: 487444
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1ccncc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H18N4O3S/c1-13-23-17-10-15(2-3-19(17)28-13)26-12-16-11-18(24-27-16)20(25)22-9-6-14-4-7-21-8-5-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,25)
• InChIKey: LAOJWLSLVCIXEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2240078
• LogD (pH = 7.4): 2.34173
• Log P: 2.3435135
• 摩尔折射率: 104.7785 cm^3
• 极化性: 40.70415 Å^3
• 极化表面积: 90.14 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: 2.75
• LOG S: -5.62
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7