6-fluoro-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 490872
• 分子式: C13H13FN4O2
• 平均质量: 276.2663232
• 单一同位素质量: 276.1022539
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CCn1c(nnc1)C
• Canonical SMILES: Fc1ccc2c(c1)N(CCn1cnnc1C)C(=O)CO2
• InChI: InChI=1S/C13H13FN4O2/c1-9-16-15-8-17(9)4-5-18-11-6-10(14)2-3-12(11)20-7-13(18)19/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: KURXENOPYOMDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-fluoro-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 6-fluoro-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17022932
• LogD (pH = 7.4): -0.16909258
• Log P: -0.16907807
• 摩尔折射率: 70.7548 cm^3
• 极化性: 25.91107 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.07
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3