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

• ChemBase ID: 839496
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CCOC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C1COCC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O2/c1-24(17-9-12-28-15-17)14-18-20(23-19-8-7-16(22)13-26(18)19)21(27)25-10-5-3-2-4-6-11-25/h7-8,13,17H,2-6,9-12,14-15H2,1H3
• InChIKey: RRQBZVRDXUQYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67541164
• LogD (pH = 7.4): 2.2593071
• Log P: 2.5495646
• Molar Refractivity: 112.6153 cm^3
• Polarizability: 42.718174 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -2.02
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4