N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 317704
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: C(=O)(N1CC(CC1)COC)Nc1cc(C(=O)NC)c(cc1)F
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1ccc(c(c1)C(=O)NC)F
• InChI: InChI=1S/C15H20FN3O3/c1-17-14(20)12-7-11(3-4-13(12)16)18-15(21)19-6-5-10(8-19)9-22-2/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: DNCJDVGEWGVJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-{4-fluoro-3-[(methylamino)carbonyl]phenyl}-3-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.721834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56055593
• LogD (pH = 7.4): 0.56055415
• Log P: 0.560556
• 摩尔折射率: 82.1763 cm^3
• 极化性: 29.956743 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4