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

• ChemBase ID: 615662
• Molecular Formular: C22H20N2O4S
• Molecular Mass: 408.4702
• Monoisotopic Mass: 408.11437813
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2CC(=O)NC2)C3)csc2c1cccc2
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N2O4S/c25-18-8-13(17-12-29-19-4-2-1-3-16(17)19)7-15-11-24(5-6-28-21(15)18)22(27)14-9-20(26)23-10-14/h1-4,7-8,12,14,25H,5-6,9-11H2,(H,23,26)
• InChIKey: CTHUNDDSQDSCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0543795
• LogD (pH = 7.4): 2.0516887
• Log P: 2.054414
• Molar Refractivity: 109.5234 cm^3
• Polarizability: 44.403526 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: 2.25
• LOG S: -4.1
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2