N-(2-oxoazepan-3-yl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

• ChemBase ID: 572379
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)NC2C(=O)NCCCC2)cccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-19(23-17-12-6-7-13-22-20(17)27)15-10-4-5-11-16(15)21-24-18(25-28-21)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13H2,(H,22,27)(H,23,26)
• InChIKey: KIACJBQQOSVQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• Synonyms: N-(2-oxo-3-azepanyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.151456
• LogD (pH = 7.4): 3.151456
• Log P: 3.1514564
• Molar Refractivity: 125.8527 cm^3
• Polarizability: 40.361496 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -4.41
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 4