1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 600327
• 分子式: C14H19ClFN3O
• 平均质量: 299.7715632
• 单一同位素质量: 299.12006814
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)F)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)NCCC1CCCN1C
• InChI: InChI=1S/C14H19ClFN3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-13-5-4-10(15)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20)
• InChIKey: WLSJNWDOPFVQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(4-chloro-2-fluorophenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.527793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9351669
• LogD (pH = 7.4): 0.4897259
• Log P: 2.392002
• 摩尔折射率: 79.6113 cm^3
• 极化性: 29.769255 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: 2.38
• LOG S: -3.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4