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

• ChemBase编号: 744393
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c1(nc(nn1C)C)CN1C(=O)CSc2c1cccc2
• Canonical SMILES: O=C1CSc2c(N1Cc1nc(nn1C)C)cccc2
• InChI: InChI=1S/C13H14N4OS/c1-9-14-12(16(2)15-9)7-17-10-5-3-4-6-11(10)19-8-13(17)18/h3-6H,7-8H2,1-2H3
• InChIKey: FMLDNXZVHYAGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1,3-dimethyl-1H-1,2,4-triazol-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): 1.2775025
• LogD (pH = 7.4): 1.2775432
• Log P: 1.2775437
• 摩尔折射率: 87.0258 cm^3
• 极化性: 28.422705 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: 1.18
• LOG S: -2.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2