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

• ChemBase ID: 652647
• Molecular Formular: C29H29N3O2
• Molecular Mass: 451.55946
• Monoisotopic Mass: 451.22597718
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N(c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C29H29N3O2/c1-31(26-7-3-2-4-8-26)27-12-9-22(10-13-27)20-32-16-17-34-28-14-11-23(18-25(28)21-32)29(33)24-6-5-15-30-19-24/h2-15,18-19,29,33H,16-17,20-21H2,1H3
• InChIKey: DNAJDMVHJHSTNB-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-3-yl)methanol
• IUPAC Traditional name: [4-({4-[methyl(phenyl)amino]phenyl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol
• Synonyms: (4-{4-[methyl(phenyl)amino]benzyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(3-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7893307
• LogD (pH = 7.4): 4.449359
• Log P: 4.7727394
• Molar Refractivity: 136.0322 cm^3
• Polarizability: 52.512424 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -5.79
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6