1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 406648
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(Nc1cc(N2C(=O)CCC2)ccc1C)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(ccc1C)N1CCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-15-8-9-17(25-10-4-7-20(25)27)13-19(15)23-21(28)24(11-12-26)14-16-5-2-3-6-18(16)22/h2-3,5-6,8-9,13,26H,4,7,10-12,14H2,1H3,(H,23,28)
• InChIKey: HVFIHASXKZCTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.235785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3440366
• LogD (pH = 7.4): 2.344036
• Log P: 2.3440366
• 摩尔折射率: 106.4278 cm^3
• 极化性: 39.524506 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.95
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6