1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 825290
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(c2c(cc(NC(=O)NC(c3cc(cc(c3)F)F)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(NC(c1cc(F)cc(c1)F)C)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C20H21F2N3O2/c1-12-8-17(5-6-18(12)25-7-3-4-19(25)26)24-20(27)23-13(2)14-9-15(21)11-16(22)10-14/h5-6,8-11,13H,3-4,7H2,1-2H3,(H2,23,24,27)
• InChIKey: PTKAVSKFRNNHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.674338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3697395
• LogD (pH = 7.4): 3.3697393
• Log P: 3.3697395
• 摩尔折射率: 99.874 cm^3
• 极化性: 36.759884 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: 3.04
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4