N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 702277
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(nc2c(s1)cccc2)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nc2c(s1)cccc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H14N4O2S/c1-22(18(23)17-20-14-7-2-3-8-16(14)25-17)11-12-10-15(21-24-12)13-6-4-5-9-19-13/h2-10H,11H2,1H3
• InChIKey: PXNBQDHOBGOGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzothiazole-2-carboxamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9992735
• LogD (pH = 7.4): 2.9992821
• Log P: 2.9992824
• 摩尔折射率: 93.6451 cm^3
• 极化性: 37.797688 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.68
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4