2-methyl-N-[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)ethyl]propanamide

• ChemBase ID: 701125
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O3/c1-11(2)16(23)19-7-8-20-18-21-14-10-25-15-6-4-3-5-12(15)9-13(14)17(24)22-18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H2,20,21,22,24)
• InChIKey: SXHFFDCDNFUCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[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)ethyl]propanamide
• IUPAC Traditional name: 2-methyl-N-[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)ethyl]propanamide
• Synonyms: 2-methyl-N-{2-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.019108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2238913
• LogD (pH = 7.4): 1.2380375
• Log P: 1.2475232
• Molar Refractivity: 94.1359 cm^3
• Polarizability: 35.70591 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -2.81
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5