2-methyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase ID: 831274
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: c12cc(C(C(C)C)O)ccc2OCCN(C1)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccn2)O)C
• InChI: InChI=1S/C23H26N2O2/c1-16(2)23(26)19-6-8-22-20(13-19)15-25(10-11-27-22)14-17-5-7-21-18(12-17)4-3-9-24-21/h3-9,12-13,16,23,26H,10-11,14-15H2,1-2H3
• InChIKey: WDZDJHGNUGGVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC Traditional name: 2-methyl-1-[4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• Synonyms: 2-methyl-1-[4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9914756
• LogD (pH = 7.4): 3.6447961
• Log P: 4.0042944
• Molar Refractivity: 107.8591 cm^3
• Polarizability: 43.410652 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -3.87
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3