1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 669015
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12n(c(CC(=O)N3CCN(C(=O)c4occc4)CCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H22N4O3/c1-15-5-2-9-24-16(14-21-19(15)24)13-18(25)22-7-4-8-23(11-10-22)20(26)17-6-3-12-27-17/h2-3,5-6,9,12,14H,4,7-8,10-11,13H2,1H3
• InChIKey: ARIPESLTGKAZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2747487
• LogD (pH = 7.4): 0.46822804
• Log P: 0.51952446
• Molar Refractivity: 102.0264 cm^3
• Polarizability: 37.75002 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3