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

• ChemBase ID: 680993
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)CC1CCCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCCCC1)c1ccccn1
• InChI: InChI=1S/C21H26N2O2/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/h4-5,8-9,12-13,16,24H,1-3,6-7,10-11,14-15H2
• InChIKey: GPZNTWIRIHFLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.502745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4177321
• LogD (pH = 7.4): 3.2037094
• Log P: 3.9851
• Molar Refractivity: 99.4281 cm^3
• Polarizability: 40.178116 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: 4.88
• LOG S: -4.09
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3