4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 451031
• Molecular Formular: C27H29NO4
• Molecular Mass: 431.52346
• Monoisotopic Mass: 431.20965841
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)ccc1O
• InChI: InChI=1S/C27H29NO4/c1-31-27-17-21(9-11-24(27)29)8-5-13-28-14-15-32-26-12-10-22(18-23(26)19-28)25(30)16-20-6-3-2-4-7-20/h2-12,17-18,25,29-30H,13-16,19H2,1H3/b8-5+
• InChIKey: PMRNBPXALOOLDD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: 4-{(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-propen-1-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9927025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1409657
• LogD (pH = 7.4): 4.580392
• Log P: 4.76415
• Molar Refractivity: 128.3239 cm^3
• Polarizability: 49.222553 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.16
• LOG S: -5.13
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6