N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide

• ChemBase ID: 758162
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1c(noc1C)CN1CCC(CNC(=O)Cc2ccccc2)(O)CCC1
• Canonical SMILES: O=C(Cc1ccccc1)NCC1(O)CCCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-15-21-17(22-26-15)13-23-10-5-8-19(25,9-11-23)14-20-18(24)12-16-6-3-2-4-7-16/h2-4,6-7,25H,5,8-14H2,1H3,(H,20,24)
• InChIKey: GTGUCHIVNJEPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide
• IUPAC Traditional name: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide
• Synonyms: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-azepanyl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.021359997
• LogD (pH = 7.4): 0.8750683
• Log P: 0.91052896
• Molar Refractivity: 99.5422 cm^3
• Polarizability: 37.8518 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.18
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6