{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 481155
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(c1nocc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-8-12-27-19(15-25(3)17(2)18-9-13-29-24-18)21(23-20(27)14-16)22(28)26-10-6-4-5-7-11-26/h8-9,12-14,17H,4-7,10-11,15H2,1-3H3
• InChIKey: IJJNRUQOKKNIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1859598
• LogD (pH = 7.4): 2.8329382
• Log P: 2.852401
• Molar Refractivity: 114.6669 cm^3
• Polarizability: 42.68145 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -2.81
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 5