1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 747856
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(c2c(cc(NC(=O)NCCOc3c(F)cccc3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCOc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-14-13-15(8-9-17(14)24-11-4-7-19(24)25)23-20(26)22-10-12-27-18-6-3-2-5-16(18)21/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H2,22,23,26)
• InChIKey: UJMHMDBKUZHQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(2-fluorophenoxy)ethyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.716408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7300391
• LogD (pH = 7.4): 2.730039
• Log P: 2.7300391
• 摩尔折射率: 101.1784 cm^3
• 极化性: 37.74998 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6