N-tert-butyl-2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)acetamide

• ChemBase ID: 618269
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O3/c1-18(2,3)22-15(23)9-19-17-20-13-10-25-14-7-5-4-6-11(14)8-12(13)16(24)21-17/h4-7H,8-10H2,1-3H3,(H,22,23)(H2,19,20,21,24)
• InChIKey: AXWINOAZIWKJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)acetamide
• IUPAC Traditional name: N-tert-butyl-2-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)acetamide
• Synonyms: N~1~-(tert-butyl)-N~2~-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.004719
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9255176
• LogD (pH = 7.4): 0.92130667
• Log P: 0.9308147
• Molar Refractivity: 94.15 cm^3
• Polarizability: 35.70591 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.96
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4