1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 700028
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-12(2)19-22-20(28-23-19)14-7-9-24(10-8-14)21(25)18-13(3)16-6-5-15(26-4)11-17(16)27-18/h5-6,11-12,14H,7-10H2,1-4H3
• InChIKey: YJAQFBWZGDRJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine
• Synonyms: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.620779
• LogD (pH = 7.4): 3.620779
• Log P: 3.620779
• Molar Refractivity: 105.8316 cm^3
• Polarizability: 40.466835 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -3.49
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 4