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

• ChemBase编号: 400654
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N3O3S/c1-10-4-5-11-13(7-10)23-9-15(20)19(11)8-14-17-16(22-18-14)12-3-2-6-21-12/h4-5,7,12H,2-3,6,8-9H2,1H3
• InChIKey: OWEPKGWDTCHNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-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): 2.2180462
• LogD (pH = 7.4): 2.2180462
• Log P: 2.2180462
• 摩尔折射率: 88.3453 cm^3
• 极化性: 33.21196 Å^3
• 极化表面积: 68.46 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: 1.45
• LOG S: -2.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3