4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 673358
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C24H26N2O3/c1-16-17(2)23(28-3)8-7-18(16)14-26-10-11-29-24-20(15-26)12-19(13-22(24)27)21-6-4-5-9-25-21/h4-9,12-13,27H,10-11,14-15H2,1-3H3
• InChIKey: MUWVWKZETHUHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-methoxy-2,3-dimethylbenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9193711
• LogD (pH = 7.4): 4.4550247
• Log P: 4.690929
• Molar Refractivity: 114.8413 cm^3
• Polarizability: 45.489445 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -4.41
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3