3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 445093
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1nc(no1)C)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2[nH]c1=O)Cc1onc(n1)C
• InChI: InChI=1S/C18H20N4O2/c1-11-19-17(24-21-11)10-22(2)9-15-7-14-6-12-4-3-5-13(12)8-16(14)20-18(15)23/h6-8H,3-5,9-10H2,1-2H3,(H,20,23)
• InChIKey: GDCUVIOAMXTDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.931341
• LogD (pH = 7.4): 2.6989872
• Log P: 2.7267823
• Molar Refractivity: 95.1991 cm^3
• Polarizability: 34.313076 Å^3
• Polar Surface Area: 71.26 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: 2.58
• LOG S: -3.77
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4