4-(cyclohex-3-en-1-ylmethyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 843475
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1ccccn1
• InChI: InChI=1S/C21H24N2O2/c24-20-13-17(19-8-4-5-9-22-19)12-18-15-23(10-11-25-21(18)20)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,12-13,16,24H,3,6-7,10-11,14-15H2
• InChIKey: YZOUFOBQFRXQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-en-1-ylmethyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(cyclohex-3-en-1-ylmethyl)-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-cyclohexen-1-ylmethyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.50566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0341377
• LogD (pH = 7.4): 2.8175588
• Log P: 3.617667
• Molar Refractivity: 100.5447 cm^3
• Polarizability: 39.943317 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -3.96
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3