4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 643023
• 分子式: C13H13FN4O2
• 平均质量: 276.2663232
• 单一同位素质量: 276.1022539
• SMILES: c1(nc(nn1C)C)CN1c2c(OCC1=O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)N(Cc1nc(nn1C)C)C(=O)CO2
• InChI: InChI=1S/C13H13FN4O2/c1-8-15-12(17(2)16-8)6-18-10-5-9(14)3-4-11(10)20-7-13(18)19/h3-5H,6-7H2,1-2H3
• InChIKey: VODOTPZZPLWLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3-one
• 别名: 4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 极化性: 25.824419 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9149916
• LogD (pH = 7.4): 0.91503215
• Log P: 0.9150326
• 摩尔折射率: 80.7989 cm^3

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.23