1-[4-(3-fluorophenyl)phenyl]-3-methyl-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 579977
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(N(CC1CN(C(=O)C1)C)C)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)N(CC1CC(=O)N(C1)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-23-12-14(10-19(23)25)13-24(2)20(26)22-18-8-6-15(7-9-18)16-4-3-5-17(21)11-16/h3-9,11,14H,10,12-13H2,1-2H3,(H,22,26)
• InChIKey: DLFKFHRYUQYBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-3-methyl-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-3-methyl-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N'-(3'-fluorobiphenyl-4-yl)-N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.389717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2471848
• LogD (pH = 7.4): 2.2471845
• Log P: 2.2471848
• 摩尔折射率: 99.9385 cm^3
• 极化性: 38.462936 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4