1-(5-fluoro-2-methoxyphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 469109
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C(=O)(Nc1cc(ccc1OC)F)NCC1(COC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1(C)COC1)F
• InChI: InChI=1S/C13H17FN2O3/c1-13(7-19-8-13)6-15-12(17)16-10-5-9(14)3-4-11(10)18-2/h3-5H,6-8H2,1-2H3,(H2,15,16,17)
• InChIKey: CPAXKWVTVPFEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxyphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
• IUPAC传统名: 1-(5-fluoro-2-methoxyphenyl)-3-[(3-methyloxetan-3-yl)methyl]urea
• 别名: N-(5-fluoro-2-methoxyphenyl)-N'-[(3-methyloxetan-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.694371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3085824
• LogD (pH = 7.4): 1.3085617
• Log P: 1.3085827
• 摩尔折射率: 69.3556 cm^3
• 极化性: 25.943531 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4