2-ethyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 641475
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(N1C(CCC1)CC)Nc1cc(c(cc1)F)C
• Canonical SMILES: CCC1CCCN1C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H19FN2O/c1-3-12-5-4-8-17(12)14(18)16-11-6-7-13(15)10(2)9-11/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,18)
• InChIKey: YGIOWXYZBBNKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-ethyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 2-ethyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70496
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3257809
• LogD (pH = 7.4): 3.3257809
• Log P: 3.325781
• 摩尔折射率: 71.1325 cm^3
• 极化性: 26.25397 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2