3-(3-fluoro-2-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea

• ChemBase编号: 436047
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: C(=O)(Nc1c(c(F)ccc1)C)N(Cc1cc(OC)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Nc1cccc(c1C)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25FN2O3/c1-15-18(21)9-5-10-19(15)22-20(24)23(11-6-12-25-2)14-16-7-4-8-17(13-16)26-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,22,24)
• InChIKey: ZLAGRFKUECJLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-2-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• IUPAC传统名: 3-(3-fluoro-2-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• 别名: N'-(3-fluoro-2-methylphenyl)-N-(3-methoxybenzyl)-N-(3-methoxypropyl)urea

理论计算性质

JChem

• Acid pKa: 13.058001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5606723
• LogD (pH = 7.4): 3.5606713
• Log P: 3.5606723
• 摩尔折射率: 101.6334 cm^3
• 极化性: 37.94419 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8