1-[2-(2-fluorophenoxy)phenyl]-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase编号: 717121
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(Oc2c(F)cccc2)cccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1ccccc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O4/c1-27-11-10-24-13-14(12-19(24)25)22-20(26)23-16-7-3-5-9-18(16)28-17-8-4-2-6-15(17)21/h2-9,14H,10-13H2,1H3,(H2,22,23,26)
• InChIKey: DHMFBUAAKDVNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenoxy)phenyl]-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea
• IUPAC传统名: 1-[2-(2-fluorophenoxy)phenyl]-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea
• 别名: N-[2-(2-fluorophenoxy)phenyl]-N'-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.847819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9407479
• LogD (pH = 7.4): 1.9407333
• Log P: 1.940748
• 摩尔折射率: 102.0959 cm^3
• 极化性: 38.618477 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: 2.33
• LOG S: -4.01
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7