3-cyclopropyl-3-[(2-ethoxyphenyl)methyl]-1-(5-fluoropyridin-3-yl)urea

• ChemBase编号: 689692
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)Nc1cc(F)cnc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Nc1cncc(c1)F)C1CC1
• InChI: InChI=1S/C18H20FN3O2/c1-2-24-17-6-4-3-5-13(17)12-22(16-7-8-16)18(23)21-15-9-14(19)10-20-11-15/h3-6,9-11,16H,2,7-8,12H2,1H3,(H,21,23)
• InChIKey: JMMMGSNNAXRWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(2-ethoxyphenyl)methyl]-1-(5-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-cyclopropyl-3-[(2-ethoxyphenyl)methyl]-1-(5-fluoropyridin-3-yl)urea
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-N'-(5-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.748203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.638876
• LogD (pH = 7.4): 2.638947
• Log P: 2.6389666
• 摩尔折射率: 90.4862 cm^3
• 极化性: 33.87167 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6