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

• ChemBase编号: 401299
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C15H19FN2O2/c1-17-6-2-3-11(8-17)9-18-13-7-12(16)4-5-14(13)20-10-15(18)19/h4-5,7,11H,2-3,6,8-10H2,1H3
• InChIKey: BZRLDVPLCDXMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[(1-methylpiperidin-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-fluoro-4-[(1-methylpiperidin-3-yl)methyl]-2H-1,4-benzoxazin-3-one
• 别名: 6-fluoro-4-[(1-methylpiperidin-3-yl)methyl]-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): -1.6325386
• LogD (pH = 7.4): 0.10750436
• Log P: 1.2903455
• 摩尔折射率: 74.3277 cm^3
• 极化性: 28.526945 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2