N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}furan-3-carboxamide

• ChemBase ID: 792112
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c1(c(CN(C(=O)c2cocc2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(c1cocc1)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C28H31N3O5/c32-28(21-7-11-34-18-21)31(8-6-20-4-2-1-3-5-20)17-23-14-22-15-25-26(36-19-35-25)16-24(22)29-27(23)30-9-12-33-13-10-30/h4,7,11,14-16,18H,1-3,5-6,8-10,12-13,17,19H2
• InChIKey: JJBWVAMYRVTORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}furan-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.988727
• LogD (pH = 7.4): 4.464645
• Log P: 4.476165
• Molar Refractivity: 136.8336 cm^3
• Polarizability: 52.763218 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.45
• LOG S: -4.92
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 7