6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase ID: 656848
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N3O2S/c1-25-12-13-6-8-22(9-7-13)19-20-16-11-24-17-5-3-2-4-14(17)10-15(16)18(23)21-19/h2-5,13H,6-12H2,1H3,(H,20,21,23)
• InChIKey: IJZDBIYDKGZULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC Traditional name: 6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• Synonyms: 2-{4-[(methylthio)methyl]piperidin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6190965
• LogD (pH = 7.4): 2.6504674
• Log P: 2.6611533
• Molar Refractivity: 102.0575 cm^3
• Polarizability: 38.648212 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.37
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3