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

• ChemBase编号: 766027
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)CC(NC(=O)Nc2ccc(cc2)OC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O3/c1-26-17-7-5-15(6-8-17)21-19(25)22-16-10-18(24)23(12-16)11-13-3-2-4-14(20)9-13/h2-9,16H,10-12H2,1H3,(H2,21,22,25)
• InChIKey: ZMCGKAUTLNXQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(4-methoxyphenyl)urea
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(4-methoxyphenyl)urea
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-N'-(4-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.182453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.054238
• LogD (pH = 7.4): 2.054238
• Log P: 2.054238
• 摩尔折射率: 95.8874 cm^3
• 极化性: 35.999737 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4