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

• ChemBase编号: 673562
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nnc(o1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1nnc(o1)C
• InChI: InChI=1S/C13H13N3O2S/c1-8-3-4-10-11(5-8)19-7-13(17)16(10)6-12-15-14-9(2)18-12/h3-5H,6-7H2,1-2H3
• InChIKey: FRNHEVSCRRSMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[(5-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5087999
• LogD (pH = 7.4): 0.5087999
• Log P: 0.5087999
• 摩尔折射率: 74.7314 cm^3
• 极化性: 27.632261 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2