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

• ChemBase ID: 496556
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC1CC(OCC1)(C)C)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNC2CCOC(C2)(C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C23H30N2O2/c1-4-9-25-21-13-17-7-5-6-16(17)11-18(21)12-19(22(25)26)15-24-20-8-10-27-23(2,3)14-20/h4,11-13,20,24H,1,5-10,14-15H2,2-3H3
• InChIKey: GSMDPQNHOVQTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 1-allyl-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19112954
• LogD (pH = 7.4): 1.5237731
• Log P: 3.2989595
• Molar Refractivity: 110.5354 cm^3
• Polarizability: 42.304848 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.72
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5