N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 482710
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1CCCCC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O2/c1-18-9-7-12-20-15-21(24(27(2)3)26-23(18)20)16-28(17-22-13-8-14-30-22)25(29)19-10-5-4-6-11-19/h7,9,12,15,19,22H,4-6,8,10-11,13-14,16-17H2,1-3H3
• InChIKey: PVGFGUQDUJPSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.707254
• LogD (pH = 7.4): 5.040651
• Log P: 5.0472054
• Molar Refractivity: 122.0334 cm^3
• Polarizability: 47.922825 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.4
• LOG S: -5.61
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5