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

• ChemBase编号: 408343
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCOc1c(cc(cc1C)C)C)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H22FN3O4/c1-11-6-12(2)18(13(3)7-11)27-5-4-22-20(26)23-14-8-15(21)19-16(9-14)24-17(25)10-28-19/h6-9H,4-5,10H2,1-3H3,(H,24,25)(H2,22,23,26)
• InChIKey: RYDDUHBPWGDHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.257658
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2094698
• LogD (pH = 7.4): 3.2094133
• Log P: 3.2094705
• 摩尔折射率: 105.1537 cm^3
• 极化性: 38.316933 Å^3
• 极化表面积: 88.69 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: 3
• Log P: 3.86
• LOG S: -5.32
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5