4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 467314
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc(=O)n2c3c1cccc3CCC2)Cc1ccco1
• InChI: InChI=1S/C21H22N2O2/c1-2-10-22(15-18-8-5-12-25-18)14-17-13-20(24)23-11-4-7-16-6-3-9-19(17)21(16)23/h2-3,5-6,8-9,12-13H,1,4,7,10-11,14-15H2
• InChIKey: ZFYVRGLJKJYSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-{[allyl(2-furylmethyl)amino]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.263546
• LogD (pH = 7.4): 2.8718493
• Log P: 3.1890051
• Molar Refractivity: 100.2554 cm^3
• Polarizability: 37.89754 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.51
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 6