7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 418141
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C18H17ClN4O2/c19-14-1-2-16(21-7-14)12-5-13-9-23(10-15-8-20-11-22-15)3-4-25-18(13)17(24)6-12/h1-2,5-8,11,24H,3-4,9-10H2,(H,20,22)
• InChIKey: OORJEKSCORCKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 38.09997 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.455827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6260531
• LogD (pH = 7.4): 2.3479247
• Log P: 2.388804
• Molar Refractivity: 95.5331 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -1.6