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

• ChemBase ID: 515620
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(CN(C(=O)CC)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-4-20(25)24(11-12-26-3)15-18-14-17-13-16(2)7-8-19(17)22-21(18)23-9-5-6-10-23/h7-8,13-14H,4-6,9-12,15H2,1-3H3
• InChIKey: TUUISXLUQSOZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.205695
• LogD (pH = 7.4): 3.5670798
• Log P: 3.5744722
• Molar Refractivity: 105.7879 cm^3
• Polarizability: 41.2766 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -3.6
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5