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

• ChemBase编号: 449666
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CCn1c(ncc1)C
• Canonical SMILES: Fc1ccc2c(c1)N(CCn1ccnc1C)C(=O)CO2
• InChI: InChI=1S/C14H14FN3O2/c1-10-16-4-5-17(10)6-7-18-12-8-11(15)2-3-13(12)20-9-14(18)19/h2-5,8H,6-7,9H2,1H3
• InChIKey: CSXBTWZSSDTVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2203029
• LogD (pH = 7.4): 0.55006623
• Log P: 0.7913736
• 摩尔折射率: 70.5386 cm^3
• 极化性: 26.738195 Å^3
• 极化表面积: 47.36 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: 1.48
• LOG S: -2.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3