N-[4-(difluoromethoxy)phenyl]-2-propylpyrrolidine-1-carboxamide

• ChemBase编号: 405807
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C(=O)(N1C(CCC1)CCC)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: CCCC1CCCN1C(=O)Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-2-4-12-5-3-10-19(12)15(20)18-11-6-8-13(9-7-11)21-14(16)17/h6-9,12,14H,2-5,10H2,1H3,(H,18,20)
• InChIKey: CWBXCIOQGBXXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-2-propylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-2-propylpyrrolidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-2-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.821803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8833134
• LogD (pH = 7.4): 3.8833132
• Log P: 3.8833134
• 摩尔折射率: 76.948 cm^3
• 极化性: 28.673988 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5