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

• ChemBase ID: 522398
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C24H26N2O2/c1-17-5-6-21(18(2)12-17)15-26-10-11-28-23-8-7-19(13-22(23)16-26)24(27)20-4-3-9-25-14-20/h3-9,12-14,24,27H,10-11,15-16H2,1-2H3
• InChIKey: JSHJMJVPFYKQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8744111
• LogD (pH = 7.4): 3.6360974
• Log P: 4.13598
• Molar Refractivity: 112.7317 cm^3
• Polarizability: 43.453655 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: 3.49
• LOG S: -4.16
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4