N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 722444
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CCC(CC1)(F)F)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H19F2N3O3/c1-2-21-12-4-3-11(9-13(12)24-10-14(21)22)19-15(23)20-7-5-16(17,18)6-8-20/h3-4,9H,2,5-8,10H2,1H3,(H,19,23)
• InChIKey: PTXFZBLPXZIFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-4,4-difluoropiperidine-1-carboxamide
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1513815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3967289
• LogD (pH = 7.4): 1.3967282
• Log P: 1.396729
• 摩尔折射率: 83.6253 cm^3
• 极化性: 31.091187 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2