3-ethyl-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 820712
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(CCn1nccc1)CC)c2)F
• Canonical SMILES: CCN(C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)CCn1cccn1
• InChI: InChI=1S/C16H18FN5O3/c1-2-21(6-7-22-5-3-4-18-22)16(24)19-11-8-12(17)15-13(9-11)20-14(23)10-25-15/h3-5,8-9H,2,6-7,10H2,1H3,(H,19,24)(H,20,23)
• InChIKey: GXVNPHBQYSLBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.255908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83508843
• LogD (pH = 7.4): 0.8351626
• Log P: 0.8352217
• 摩尔折射率: 102.1156 cm^3
• 极化性: 32.902058 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5