7-(3-chlorophenyl)-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 353842
• Molecular Formular: C25H21ClN2O2
• Molecular Mass: 416.89944
• Monoisotopic Mass: 416.1291556
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H21ClN2O2/c26-22-5-1-3-18(13-22)20-12-21-16-28(9-10-30-25(21)24(29)14-20)15-17-6-7-23-19(11-17)4-2-8-27-23/h1-8,11-14,29H,9-10,15-16H2
• InChIKey: WZWDJRKZGKDXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5626483
• LogD (pH = 7.4): 5.138674
• Log P: 5.415279
• Molar Refractivity: 119.5507 cm^3
• Polarizability: 48.851017 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.38
• LOG S: -5.62
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3