4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 705370
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=C1CSc2c(N1Cc1nnc(o1)c1cccnc1)cccc2
• InChI: InChI=1S/C16H12N4O2S/c21-15-10-23-13-6-2-1-5-12(13)20(15)9-14-18-19-16(22-14)11-4-3-7-17-8-11/h1-8H,9-10H2
• InChIKey: DWBGJDRUXIEVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6748874
• LogD (pH = 7.4): 0.6793543
• Log P: 0.67941165
• 摩尔折射率: 98.1942 cm^3
• 极化性: 33.465908 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3