5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 399765
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H23N3O4/c1-12-6-7-14-13(2)18(26-16(14)11-12)20(24)23-9-4-5-15(23)19-21-17(22-27-19)8-10-25-3/h6-7,11,15H,4-5,8-10H2,1-3H3/t15-/m0/s1
• InChIKey: RWBLFTUQFVGRJM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(2S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• Synonyms: 5-{(2S)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1082127
• LogD (pH = 7.4): 3.1082127
• Log P: 3.1082127
• Molar Refractivity: 101.35 cm^3
• Polarizability: 38.56942 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.01
• LOG S: -2.76
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 5