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

• ChemBase ID: 388503
• Molecular Formular: C30H36N4O5
• Molecular Mass: 532.63064
• Monoisotopic Mass: 532.26857027
• SMILES: c1(c(CN(C(=O)Cc2c(onc2C)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C30H36N4O5/c1-20-25(21(2)39-32-20)16-29(35)34(9-8-22-6-4-3-5-7-22)18-24-14-23-15-27-28(38-19-37-27)17-26(23)31-30(24)33-10-12-36-13-11-33/h6,14-15,17H,3-5,7-13,16,18-19H2,1-2H3
• InChIKey: ZRCSDDIVLWIRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.5240266
• LogD (pH = 7.4): 4.000039
• Log P: 4.0115614
• Molar Refractivity: 149.5548 cm^3
• Polarizability: 57.462227 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.43
• LOG S: -4.94
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 8