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

• ChemBase编号: 730465
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H16N4O3S/c1-12-22-15-8-14(5-6-17(15)27-12)25-11-18-23-16(10-26-18)19(24)21-9-13-4-2-3-7-20-13/h2-8,10H,9,11H2,1H3,(H,21,24)
• InChIKey: MWWREBGMUNLFAV-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-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-pyridinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.072707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8456978
• LogD (pH = 7.4): 1.8665559
• Log P: 1.8668355
• 摩尔折射率: 98.2182 cm^3
• 极化性: 38.862797 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.04
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6