1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 523471
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: c1(nnc(o1)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1)c1cscc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1nnc(o1)c1cscc1)OC
• InChI: InChI=1S/C21H23N3O4S/c1-26-16-3-4-18(27-2)17(11-16)14-7-9-24(12-14)20(25)6-5-19-22-23-21(28-19)15-8-10-29-13-15/h3-4,8,10-11,13-14H,5-7,9,12H2,1-2H3
• InChIKey: QRNNNCYJMHHBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 2-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(3-thienyl)-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9374664
• LogD (pH = 7.4): 1.9374665
• Log P: 1.9374665
• Molar Refractivity: 121.1746 cm^3
• Polarizability: 42.422802 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -4.56
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5