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

• ChemBase ID: 599506
• Molecular Formular: C28H32N4O4S
• Molecular Mass: 520.64308
• Monoisotopic Mass: 520.21442652
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)N1CCOCC1)CCC1=CCCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C28H32N4O4S/c1-19-29-24(17-37-19)28(33)32(8-7-20-5-3-2-4-6-20)16-22-13-21-14-25-26(36-18-35-25)15-23(21)30-27(22)31-9-11-34-12-10-31/h5,13-15,17H,2-4,6-12,16,18H2,1H3
• InChIKey: KYFFVAZKVKYVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.01619
• LogD (pH = 7.4): 4.4921074
• Log P: 4.503627
• Molar Refractivity: 143.5973 cm^3
• Polarizability: 55.450085 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.5
• LOG S: -5.02
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7