{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]amine

• ChemBase ID: 323325
• Molecular Formular: C24H29ClN4O2
• Molecular Mass: 440.96566
• Monoisotopic Mass: 440.19790387
• SMILES: c1(nc2n(c1CNCc1cc(OC)ccc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cccc(c1)CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H29ClN4O2/c1-31-20-9-7-8-18(14-20)15-26-16-21-23(27-22-11-10-19(25)17-29(21)22)24(30)28-12-5-3-2-4-6-13-28/h7-11,14,17,26H,2-6,12-13,15-16H2,1H3
• InChIKey: NCBVXMTUFBVERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]amine
• Synonyms: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(3-methoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4923817
• LogD (pH = 7.4): 3.2170985
• Log P: 3.832092
• Molar Refractivity: 124.7863 cm^3
• Polarizability: 47.480324 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.8
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5