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

• ChemBase ID: 856839
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: N1(C(=O)C(N)(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-18(2,20)17(24)22-5-6-25-16-12(10-22)7-11(8-15(16)23)14-4-3-13(19)9-21-14/h3-4,7-9,23H,5-6,10,20H2,1-2H3
• InChIKey: UKGKNOVOVNXHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.515523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77145654
• LogD (pH = 7.4): 0.7575206
• Log P: 1.7288185
• Molar Refractivity: 95.326 cm^3
• Polarizability: 38.43057 Å^3
• Polar Surface Area: 88.68 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: 1.4
• LOG S: -3.03
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2