(2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 723818
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: N1([C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1ncon1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1nocn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2/c21-16-4-1-3-15(11-16)14-6-8-17(9-7-14)23-20(26)18-5-2-10-25(18)12-19-22-13-27-24-19/h1,3-4,6-9,11,13,18H,2,5,10,12H2,(H,23,26)/t18-/m0/s1
• InChIKey: IBGZOHKACAGBJL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Log P: 3.5341833
• 摩尔折射率: 101.7283 cm^3
• 极化性: 38.668777 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.306132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4396825
• LogD (pH = 7.4): 3.5328555

Provided by Chembridge

• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1