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

• ChemBase ID: 706088
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: N1(C(=O)C2CC(=O)NC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H18ClN3O4/c20-14-1-2-15(21-9-14)11-5-13-10-23(3-4-27-18(13)16(24)6-11)19(26)12-7-17(25)22-8-12/h1-2,5-6,9,12,24H,3-4,7-8,10H2,(H,22,25)
• InChIKey: JNKFMGPDWIRFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.950106
• LogD (pH = 7.4): 0.94681644
• Log P: 0.9506117
• Molar Refractivity: 98.4592 cm^3
• Polarizability: 39.25925 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.96
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2