1-(4-fluoro-3-methoxyphenyl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase编号: 469220
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(c(cc1)F)OC)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(c(c1)OC)F
• InChI: InChI=1S/C16H22FN3O4/c1-23-6-5-20-10-11(7-15(20)21)9-18-16(22)19-12-3-4-13(17)14(8-12)24-2/h3-4,8,11H,5-7,9-10H2,1-2H3,(H2,18,19,22)
• InChIKey: VFZZYKBSSUKRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxyphenyl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-fluoro-3-methoxyphenyl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• 别名: N-(4-fluoro-3-methoxyphenyl)-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.456822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1716366
• LogD (pH = 7.4): 0.17163628
• Log P: 0.17163666
• 摩尔折射率: 87.4123 cm^3
• 极化性: 32.715485 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.64
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7