4-[3-(methylsulfanyl)propyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 655703
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H22N2O2S/c1-23-9-3-6-20-7-8-22-18-16(13-20)10-15(11-17(18)21)14-4-2-5-19-12-14/h2,4-5,10-12,21H,3,6-9,13H2,1H3
• InChIKey: KPAHXWSZHLYBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.611912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43274906
• LogD (pH = 7.4): 2.1911473
• Log P: 2.5969317
• Molar Refractivity: 95.8924 cm^3
• Polarizability: 38.426373 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.41
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4