N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 576060
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C
• InChI: InChI=1S/C27H36N4O2/c1-20-10-9-12-22-18-23(27(30(4)5)28-26(20)22)19-31(17-16-29(2)3)25(32)15-14-21-11-7-8-13-24(21)33-6/h7-13,18H,14-17,19H2,1-6H3
• InChIKey: DLYCYIPUIQEXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4607842
• LogD (pH = 7.4): 3.5495749
• Log P: 4.654996
• Molar Refractivity: 136.3817 cm^3
• Polarizability: 53.143555 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.2
• LOG S: -4.33
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7