6-(thiophen-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 836338
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)Cc1sccc1
• Canonical SMILES: O=c1[nH]c(Cc2cccs2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H14N2O2S/c20-17-13-8-11-4-1-2-6-15(11)21-10-14(13)18-16(19-17)9-12-5-3-7-22-12/h1-7H,8-10H2,(H,18,19,20)
• InChIKey: XJBTWPFQJGBXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-(thiophen-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-(2-thienylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7280366
• LogD (pH = 7.4): 2.7209241
• Log P: 2.728129
• Molar Refractivity: 85.5793 cm^3
• Polarizability: 32.38064 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.17
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2