2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase ID: 662952
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(noc1CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-15-12-25(13-17-9-5-6-10-18(17)27-15)14-19(26)22-11-20-23-21(24-28-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,26)
• InChIKey: SULXGESGOPNFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• Synonyms: 2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2606916
• LogD (pH = 7.4): 2.9591935
• Log P: 2.981922
• Molar Refractivity: 116.284 cm^3
• Polarizability: 40.87746 Å^3
• Polar Surface Area: 80.49 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: 3.01
• LOG S: -3.41
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5