N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase ID: 557695
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C24H29N3O2S/c1-18-5-6-22-20(13-18)15-21(24(25-22)26-8-3-4-9-26)16-27(10-11-29-2)23(28)14-19-7-12-30-17-19/h5-7,12-13,15,17H,3-4,8-11,14,16H2,1-2H3
• InChIKey: ZXMQXJKBUOBXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1199417
• LogD (pH = 7.4): 4.4813256
• Log P: 4.488718
• Molar Refractivity: 122.9887 cm^3
• Polarizability: 47.665764 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.68
• LOG S: -5.46
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7