7-(3-chlorophenyl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 719448
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H18ClN3O3/c1-12-18(23-11-22-12)20(26)24-5-6-27-19-15(10-24)7-14(9-17(19)25)13-3-2-4-16(21)8-13/h2-4,7-9,11,25H,5-6,10H2,1H3,(H,22,23)
• InChIKey: LDPWBYYXJRKTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(5-methyl-3H-imidazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.618006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4169526
• LogD (pH = 7.4): 2.5425587
• Log P: 2.547121
• Molar Refractivity: 103.3823 cm^3
• Polarizability: 40.224575 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.89
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2