1-(cyclohex-1-en-1-ylmethyl)-3-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 339447
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCC1=CCCCC1)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCC1=CCCCC1
• InChI: InChI=1S/C16H18FN3O3/c17-12-6-11(7-13-15(12)23-9-14(21)20-13)19-16(22)18-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2,(H,20,21)(H2,18,19,22)
• InChIKey: DMJWQYVPZDLDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-en-1-ylmethyl)-3-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-(cyclohex-1-en-1-ylmethyl)-3-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.257503
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8118136
• LogD (pH = 7.4): 1.811757
• Log P: 1.8118143
• 摩尔折射率: 85.9959 cm^3
• 极化性: 31.001692 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3