N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 425291
• Molecular Formular: C29H37N3O5
• Molecular Mass: 507.62118
• Monoisotopic Mass: 507.2733213
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc(CC(=O)N(Cc2cc3cccc(c3nc2N(C)C)C)CC2CCCO2)cc(c1OC)OC
• InChI: InChI=1S/C29H37N3O5/c1-19-9-7-10-21-16-22(29(31(2)3)30-27(19)21)17-32(18-23-11-8-12-37-23)26(33)15-20-13-24(34-4)28(36-6)25(14-20)35-5/h7,9-10,13-14,16,23H,8,11-12,15,17-18H2,1-6H3
• InChIKey: OIIBJZQYNXHZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9550786
• LogD (pH = 7.4): 4.2884746
• Log P: 4.2950296
• Molar Refractivity: 144.9427 cm^3
• Polarizability: 56.570454 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.24
• LOG S: -5.27
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6