N-tert-butyl-2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)acetamide

• ChemBase ID: 570723
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c1-18(2,3)22-16(23)9-19-17-13-8-12-6-4-5-7-15(12)24-10-14(13)20-11-21-17/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: GSXSQAJSIOWCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)acetamide
• IUPAC Traditional name: N-tert-butyl-2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}acetamide
• Synonyms: N~1~-(tert-butyl)-N~2~-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8254993
• LogD (pH = 7.4): 1.832381
• Log P: 1.8324695
• Molar Refractivity: 94.0715 cm^3
• Polarizability: 35.07807 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -4.29
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4