4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 855783
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C15H17N3O3S/c1-10-3-4-11-12(7-10)22-9-15(19)18(11)8-14-16-13(17-21-14)5-6-20-2/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: XPEHVLNFGPSJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.8590415
• LogD (pH = 7.4): 1.8590415
• Log P: 1.8590415
• 摩尔折射率: 85.7584 cm^3
• 极化性: 32.022133 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5