(2R)-2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one

• ChemBase ID: 842009
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: N1(C(=O)[C@H](N)C(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)N)C
• InChI: InChI=1S/C19H22ClN3O3/c1-11(2)17(21)19(25)23-5-6-26-18-13(10-23)7-12(8-16(18)24)15-4-3-14(20)9-22-15/h3-4,7-9,11,17,24H,5-6,10,21H2,1-2H3/t17-/m1/s1
• InChIKey: FBXMBCHXASIPSG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
• Synonyms: 7-(5-chloropyridin-2-yl)-4-D-valyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.500646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25596994
• LogD (pH = 7.4): 1.3285524
• Log P: 2.2161856
• Molar Refractivity: 99.6083 cm^3
• Polarizability: 40.270348 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.59
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3