6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 329107
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)OCc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5O3/c1-15(2)27-12-18(29-14-21-23-16(3)30-24-21)11-26(13-22(27)28)10-17-9-25(4)20-8-6-5-7-19(17)20/h5-9,15,18H,10-14H2,1-4H3
• InChIKey: DGKGSRXZENZXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methylindol-3-yl)methyl]-1,4-diazepan-2-one
• Synonyms: 1-isopropyl-4-[(1-methyl-1H-indol-3-yl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46381998
• LogD (pH = 7.4): 1.983836
• Log P: 2.2164676
• Molar Refractivity: 115.3763 cm^3
• Polarizability: 44.864136 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.3
• LOG S: -1.97
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 5