3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide

• ChemBase ID: 369917
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(N3CCN(CCC(=O)N)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N5O2/c20-18(25)5-6-23-7-9-24(10-8-23)19-15-11-14-3-1-2-4-17(14)26-12-16(15)21-13-22-19/h1-4,13H,5-12H2,(H2,20,25)
• InChIKey: KTAROIDRQJTWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide
• Synonyms: 3-[4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7362683
• LogD (pH = 7.4): 0.91042536
• Log P: 1.2742318
• Molar Refractivity: 100.3535 cm^3
• Polarizability: 37.720745 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -4.28
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4