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

• ChemBase编号: 713329
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(nc(nn1C)C)CN1c2c(SCC1=O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1nc(nn1C)C
• InChI: InChI=1S/C14H16N4OS/c1-9-4-5-11-12(6-9)20-8-14(19)18(11)7-13-15-10(2)16-17(13)3/h4-6H,7-8H2,1-3H3
• InChIKey: ZZJPSIXQZLTEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-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): 1.7773095
• LogD (pH = 7.4): 1.7773501
• Log P: 1.7773505
• 摩尔折射率: 92.067 cm^3
• 极化性: 30.183723 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2