[4-({4-[methyl(phenyl)amino]phenyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-2-yl)methanol

• ChemBase ID: 363256
• Molecular Formular: C29H29N3O2
• Molecular Mass: 451.55946
• Monoisotopic Mass: 451.22597718
• SMILES: c12cc(C(c3ncccc3)O)ccc2OCCN(C1)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(c1ccccn1)O
• InChI: InChI=1S/C29H29N3O2/c1-31(25-7-3-2-4-8-25)26-13-10-22(11-14-26)20-32-17-18-34-28-15-12-23(19-24(28)21-32)29(33)27-9-5-6-16-30-27/h2-16,19,29,33H,17-18,20-21H2,1H3
• InChIKey: NHPUCQJMVQEQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({4-[methyl(phenyl)amino]phenyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [4-({4-[methyl(phenyl)amino]phenyl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](pyridin-2-yl)methanol
• Synonyms: (4-{4-[methyl(phenyl)amino]benzyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0791004
• LogD (pH = 7.4): 4.6963744
• Log P: 5.0064006
• Molar Refractivity: 135.5851 cm^3
• Polarizability: 52.513554 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -6.08
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6