4-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-propylpyrrolidin-2-one

• ChemBase ID: 699411
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c1-3-8-24-11-15(10-19(24)25)23-20-16-9-14-6-4-5-7-18(14)26-12-17(16)21-13(2)22-20/h4-7,15H,3,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: OQRIEIBHFYJRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-propylpyrrolidin-2-one
• Synonyms: 4-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]-1-propylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.588873
• LogD (pH = 7.4): 2.6589456
• Log P: 2.6599169
• Molar Refractivity: 101.4602 cm^3
• Polarizability: 37.955727 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.96
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4