1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-5-one

• ChemBase ID: 521834
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CCC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-18-8-10-24(11-9-20-18)17-7-6-14(12-21-17)19-22-16(23-27-19)13-26-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,25)
• InChIKey: YQFLUCMTSSBDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-5-one
• Synonyms: 1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3440897
• LogD (pH = 7.4): 2.424112
• Log P: 2.425239
• Molar Refractivity: 110.4813 cm^3
• Polarizability: 37.778057 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -3.24
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5