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

• ChemBase ID: 836246
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: c1(c(CN(C(=O)C2CC2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C1CC1
• InChI: InChI=1S/C27H33N3O4/c31-27(20-6-7-20)30(9-8-19-4-2-1-3-5-19)17-22-14-21-15-24-25(34-18-33-24)16-23(21)28-26(22)29-10-12-32-13-11-29/h4,14-16,20H,1-3,5-13,17-18H2
• InChIKey: JZVYFFQZMUNPLC-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}cyclopropanecarboxamide
• 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}cyclopropanecarboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7740533
• LogD (pH = 7.4): 4.250019
• Log P: 4.261541
• Molar Refractivity: 131.0489 cm^3
• Polarizability: 51.310238 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: 4.8
• LOG S: -4.54
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7