3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 748180
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)CC(NC(=O)Nc2c(C)cccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccccc1C)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O2/c1-13-5-2-3-8-17(13)22-19(25)21-16-10-18(24)23(12-16)11-14-6-4-7-15(20)9-14/h2-9,16H,10-12H2,1H3,(H2,21,22,25)
• InChIKey: PNWXHIKHRLCARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(2-methylphenyl)urea
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.741861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7253308
• LogD (pH = 7.4): 2.7253306
• Log P: 2.7253308
• 摩尔折射率: 94.4654 cm^3
• 极化性: 35.22068 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.22
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4