5-{[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 614655
• Molecular Formular: C21H18N4O4S
• Molecular Mass: 422.45702
• Monoisotopic Mass: 422.10487608
• SMILES: c1(nc(on1)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1)C(=O)N
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1onc(n1)C(=O)N)c1csc2c1cccc2
• InChI: InChI=1S/C21H18N4O4S/c22-20(27)21-23-18(29-24-21)10-25-5-6-28-19-13(9-25)7-12(8-16(19)26)15-11-30-17-4-2-1-3-14(15)17/h1-4,7-8,11,26H,5-6,9-10H2,(H2,22,27)
• InChIKey: PJKBWNDSWIAMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.865945
• LogD (pH = 7.4): 2.9570282
• Log P: 2.9610965
• Molar Refractivity: 112.8471 cm^3
• Polarizability: 44.42908 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.56
• LOG S: -5.32
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 4