1-(3-fluoro-5-methylphenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 415351
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(cc(c2)C)F)CCCO1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)F)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H18FN3O3/c1-10-7-11(15)9-12(8-10)17-13(19)16-3-5-18-4-2-6-21-14(18)20/h7-9H,2-6H2,1H3,(H2,16,17,19)
• InChIKey: HZMJIQNSFXKIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(3-fluoro-5-methylphenyl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.032723
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5104748
• LogD (pH = 7.4): 1.5104738
• Log P: 1.5104748
• 摩尔折射率: 76.5623 cm^3
• 极化性: 28.265985 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.19