9-oxo-N-(prop-2-en-1-yl)-N-(propan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 559027
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(C(=O)N(C(C)C)CC=C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: C=CCN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(C)C
• InChI: InChI=1S/C18H20N2O2/c1-4-9-20(12(2)3)18(22)15-11-19-10-8-13-6-5-7-14(16(13)19)17(15)21/h4-7,11-12H,1,8-10H2,2-3H3
• InChIKey: YWPSAPAVWUFBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(prop-2-en-1-yl)-N-(propan-2-yl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-isopropyl-9-oxo-N-(prop-2-en-1-yl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-allyl-N-isopropyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -2.9
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 88.5831 cm^3
• Polarizability: 32.80171 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5580359
• LogD (pH = 7.4): 2.5580363
• Log P: 2.5580363