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

• ChemBase ID: 488158
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: c1(c(CN(C(=O)C2CCC2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C1CCC1
• InChI: InChI=1S/C28H35N3O4/c32-28(21-7-4-8-21)31(10-9-20-5-2-1-3-6-20)18-23-15-22-16-25-26(35-19-34-25)17-24(22)29-27(23)30-11-13-33-14-12-30/h5,15-17,21H,1-4,6-14,18-19H2
• InChIKey: VKACJEQISFCKLN-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}cyclobutanecarboxamide
• 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}cyclobutanecarboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2186217
• LogD (pH = 7.4): 4.6945877
• Log P: 4.7061095
• Molar Refractivity: 135.6499 cm^3
• Polarizability: 53.152184 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.36
• LOG S: -4.76
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7