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

• ChemBase编号: 581324
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CCn1c(nnc1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CCn1cnnc1C
• InChI: InChI=1S/C14H16N4OS/c1-10-3-4-12-13(7-10)20-8-14(19)18(12)6-5-17-9-15-16-11(17)2/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: KOHLYKUZHBYQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-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): 0.67504466
• LogD (pH = 7.4): 0.6761814
• Log P: 0.6761959
• 摩尔折射率: 82.0229 cm^3
• 极化性: 30.274872 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3