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

• ChemBase编号: 571249
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: N1(C(=O)CSc2c1cccc2)CCn1cnnc1
• Canonical SMILES: O=C1CSc2c(N1CCn1cnnc1)cccc2
• InChI: InChI=1S/C12H12N4OS/c17-12-7-18-11-4-2-1-3-10(11)16(12)6-5-15-8-13-14-9-15/h1-4,8-9H,5-7H2
• InChIKey: DXXVFSVKLMPLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[2-(1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[2-(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): 0.039437816
• LogD (pH = 7.4): 0.03970635
• Log P: 0.039709777
• 摩尔折射率: 72.541 cm^3
• 极化性: 26.753054 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: 0.74
• LOG S: -1.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3