1-{4-[(2,6-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase ID: 430285
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c1(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)OC
• InChI: InChI=1S/C26H29NO4/c1-29-25-9-6-10-26(30-2)22(25)18-27-13-14-31-24-12-11-20(16-21(24)17-27)23(28)15-19-7-4-3-5-8-19/h3-12,16,23,28H,13-15,17-18H2,1-2H3
• InChIKey: DXVDIAXYHIWCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,6-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{4-[(2,6-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• Synonyms: 1-[4-(2,6-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.89993
• LogD (pH = 7.4): 4.184158
• Log P: 4.3001285
• Molar Refractivity: 122.4876 cm^3
• Polarizability: 47.611702 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -4.49
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5