3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]piperidin-2-one

• ChemBase ID: 519882
• Molecular Formular: C23H22N2O4S
• Molecular Mass: 422.49678
• Monoisotopic Mass: 422.13002819
• SMILES: C(=O)(N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1)C1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H22N2O4S/c26-19-11-14(18-13-30-20-6-2-1-4-16(18)20)10-15-12-25(8-9-29-21(15)19)23(28)17-5-3-7-24-22(17)27/h1-2,4,6,10-11,13,17,26H,3,5,7-9,12H2,(H,24,27)
• InChIKey: ZZMRNJKHXSVAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.854975
• LogD (pH = 7.4): 2.8522837
• Log P: 2.8550096
• Molar Refractivity: 114.3302 cm^3
• Polarizability: 46.245754 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -4.64
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2