3-phenyl-1-{4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol

• ChemBase ID: 347246
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: c1(c(c(CN2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C28H33NO5/c1-31-26-14-11-22(27(32-2)28(26)33-3)18-29-15-16-34-25-13-10-21(17-23(25)19-29)24(30)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,24,30H,9,12,15-16,18-19H2,1-3H3
• InChIKey: ZYGRMKZTCFZOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-{4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-1-ol
• Synonyms: 3-phenyl-1-[4-(2,3,4-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.55664
• LogD (pH = 7.4): 4.536724
• Log P: 4.587026
• Molar Refractivity: 133.5518 cm^3
• Polarizability: 51.969185 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.25
• LOG S: -4.49
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6