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

• ChemBase ID: 623553
• Molecular Formular: C14H13N7O2
• Molecular Mass: 311.29872
• Monoisotopic Mass: 311.11307269
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nnn[nH]1
• Canonical SMILES: O=c1[nH]c(NCc2nnn[nH]2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C14H13N7O2/c22-13-9-5-8-3-1-2-4-11(8)23-7-10(9)16-14(17-13)15-6-12-18-20-21-19-12/h1-4H,5-7H2,(H2,15,16,17,22)(H,18,19,20,21)
• InChIKey: OIJZIRVKBOLVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1391335
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1649755
• LogD (pH = 7.4): -1.5765457
• Log P: -0.30935028
• Molar Refractivity: 83.7411 cm^3
• Polarizability: 30.016289 Å^3
• Polar Surface Area: 117.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.39
• LOG S: -1.8
• Polar Surface Area: 121.47 Å^2
• Rotatable Bonds: 3