3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase编号: 863475
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(Nc1c(F)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C15H21FN2O3/c1-18(10-15(11-19)6-8-21-9-7-15)14(20)17-13-5-3-2-4-12(13)16/h2-5,19H,6-11H2,1H3,(H,17,20)
• InChIKey: GAAFHIXUKUMQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• 别名: N'-(2-fluorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.441036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9864808
• LogD (pH = 7.4): 0.9864437
• Log P: 0.98648125
• 摩尔折射率: 79.0738 cm^3
• 极化性: 29.543095 Å^3
• 极化表面积: 61.8 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: 0.55
• LOG S: -1.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4