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

• ChemBase编号: 531287
• 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)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C14H14FN3O2/c1-2-17-6-5-11(16-17)8-18-12-7-10(15)3-4-13(12)20-9-14(18)19/h3-7H,2,8-9H2,1H3
• InChIKey: VPWNFSXXSBQKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-3-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3-one
• 别名: 4-[(1-ethyl-1H-pyrazol-3-yl)methyl]-6-fluoro-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): 1.3519561
• LogD (pH = 7.4): 1.3519945
• Log P: 1.351995
• 摩尔折射率: 81.8998 cm^3
• 极化性: 26.727015 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: 1.81
• LOG S: -2.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3