{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 855036
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1onc(c1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C22H29N5O2/c1-16-8-11-27-19(15-25(3)14-18-13-17(2)24-29-18)21(23-20(27)12-16)22(28)26-9-6-4-5-7-10-26/h8,11-13H,4-7,9-10,14-15H2,1-3H3
• InChIKey: RKEZTBBPZRCBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1838953
• LogD (pH = 7.4): 2.198329
• Log P: 2.253536
• Molar Refractivity: 115.1642 cm^3
• Polarizability: 42.602837 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: 2.12
• LOG S: -3.29
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 5