3-(6-fluoropyridin-3-yl)-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea

• ChemBase编号: 440324
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCCOC)Nc1cnc(F)cc1
• Canonical SMILES: COCCCN(C(=O)Nc1ccc(nc1)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22FN3O2/c1-14-4-6-15(7-5-14)13-22(10-3-11-24-2)18(23)21-16-8-9-17(19)20-12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: HPEPFZWCEFELGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-fluoropyridin-3-yl)-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
• IUPAC传统名: 3-(6-fluoropyridin-3-yl)-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
• 别名: N'-(6-fluoropyridin-3-yl)-N-(3-methoxypropyl)-N-(4-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 12.223089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8946016
• LogD (pH = 7.4): 2.8945954
• Log P: 2.8946016
• 摩尔折射率: 94.028 cm^3
• 极化性: 34.531963 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7