3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 850290
• 分子式: C16H18FN5O4
• 平均质量: 363.3436232
• 单一同位素质量: 363.1342823
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(Cc1nnc(o1)CC)CC)c2)F
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)CC
• InChI: InChI=1S/C16H18FN5O4/c1-3-13-20-21-14(26-13)7-22(4-2)16(24)18-9-5-10(17)15-11(6-9)19-12(23)8-25-15/h5-6H,3-4,7-8H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: SEPXKZYMJZAAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.255308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20831992
• LogD (pH = 7.4): 0.20826308
• Log P: 0.20832066
• 摩尔折射率: 93.056 cm^3
• 极化性: 33.070866 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.96
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5