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

• ChemBase ID: 479228
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(CC=C)C
• Canonical SMILES: C=CCN(Cc1cc2cc3CCCc3cc2[nH]c1=O)C
• InChI: InChI=1S/C17H20N2O/c1-3-7-19(2)11-15-9-14-8-12-5-4-6-13(12)10-16(14)18-17(15)20/h3,8-10H,1,4-7,11H2,2H3,(H,18,20)
• InChIKey: DALHJILRMZRGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5548718
• LogD (pH = 7.4): 2.328618
• Log P: 3.1596036
• Molar Refractivity: 85.1817 cm^3
• Polarizability: 31.299934 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -4.24
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4