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

• ChemBase ID: 341812
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: c1(c(c(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H31NO5/c1-30-25-12-10-21(26(31-2)27(25)32-3)17-28-13-14-33-24-11-9-20(16-22(24)18-28)23(29)15-19-7-5-4-6-8-19/h4-12,16,23,29H,13-15,17-18H2,1-3H3
• InChIKey: YPWQQWXOCMNDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.112556
• LogD (pH = 7.4): 4.092214
• Log P: 4.1424575
• Molar Refractivity: 128.9508 cm^3
• Polarizability: 50.124546 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -4.02
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 5