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

• ChemBase ID: 846199
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCSCC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCSCC1
• InChI: InChI=1S/C16H17N3O2S/c20-15-12-9-11-3-1-2-4-14(11)21-10-13(12)17-16(18-15)19-5-7-22-8-6-19/h1-4H,5-10H2,(H,17,18,20)
• InChIKey: MUZBPWSPUCISGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiomorpholin-4-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-(thiomorpholin-4-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-thiomorpholin-4-yl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5756291
• LogD (pH = 7.4): 1.5947273
• Log P: 1.6052731
• Molar Refractivity: 88.1957 cm^3
• Polarizability: 33.13279 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.17
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1