3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 771202
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-13-1-2-14(20-9-13)11-7-12-10-21(4-3-16(19)23)5-6-24-17(12)15(22)8-11/h1-2,7-9,22H,3-6,10H2,(H2,19,23)
• InChIKey: GKKAAKDMMOQSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.461197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29051983
• LogD (pH = 7.4): 1.3014557
• Log P: 1.6093824
• Molar Refractivity: 91.0941 cm^3
• Polarizability: 36.591488 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.31
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4