7-(2-methylphenyl)-4-[(1-methylpyrrolidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 451767
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-6-3-4-8-20(16)17-12-18-14-24(15-19-7-5-9-23(19)2)10-11-26-22(18)21(25)13-17/h3-4,6,8,12-13,19,25H,5,7,9-11,14-15H2,1-2H3
• InChIKey: KLUUKGAXRNIZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.807111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5757625
• LogD (pH = 7.4): 2.1381915
• Log P: 3.4253514
• Molar Refractivity: 106.4835 cm^3
• Polarizability: 42.543877 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.62
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3