1-(2-chloro-4-fluoro-5-methylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

• ChemBase编号: 483741
• 分子式: C15H21ClFN3O
• 平均质量: 313.7981432
• 单一同位素质量: 313.13571821
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H21ClFN3O/c1-3-20-6-4-5-11(20)9-18-15(21)19-14-7-10(2)13(17)8-12(14)16/h7-8,11H,3-6,9H2,1-2H3,(H2,18,19,21)
• InChIKey: MPRICOHNQRVUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[(1-ethylpyrrolidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.340903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13455346
• LogD (pH = 7.4): 1.8202654
• Log P: 3.2022717
• 摩尔折射率: 84.5357 cm^3
• 极化性: 31.539644 Å^3
• 极化表面积: 44.37 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: 3.05
• LOG S: -4.09
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4