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

• ChemBase编号: 633593
• 分子式: C14H15N3O2S2
• 平均质量: 321.4178
• 单一同位素质量: 321.06056874
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C14H15N3O2S2/c1-9-3-4-10-11(5-9)21-8-14(18)17(10)6-13-15-12(7-20-2)16-19-13/h3-5H,6-8H2,1-2H3
• InChIKey: OAMDKOPMUNUNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4495556
• LogD (pH = 7.4): 2.4495556
• Log P: 2.4495556
• 摩尔折射率: 87.0858 cm^3
• 极化性: 32.607742 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4