1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

• ChemBase ID: 129486
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: c1ccccc1C1CN(CC=C)CCc2cc(O)c(cc12)O
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O
• InChI: InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
• InChIKey: QBUVZVXIRYFENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• IUPAC Traditional name: 1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
• Synonyms: SKF-77,434

Database IDs

• CAS Number: 104422-04-0
• PubChem SID: 162223779
• PubChem CID: 1241
• Wikipedia Title: SKF-77,434

CALCULATED PROPERTIES

• Acid pKa: 6.7921424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3065976
• LogD (pH = 7.4): 2.474691
• Log P: 2.5417485
• Molar Refractivity: 90.3564 cm^3
• Polarizability: 34.440834 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true