5-chloro-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 435287
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: c1(oc(cc1)Cl)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccc(o1)Cl
• InChI: InChI=1S/C17H18ClFN2O2/c18-16-8-7-15(23-16)17(22)20-11-14(21-9-1-2-10-21)12-3-5-13(19)6-4-12/h3-8,14H,1-2,9-11H2,(H,20,22)
• InChIKey: DQBGNXJIPGWNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 5-chloro-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.769974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89966387
• LogD (pH = 7.4): 2.48563
• Log P: 2.7782483
• 摩尔折射率: 87.2892 cm^3
• 极化性: 33.145718 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5