4-(5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)morpholine

• ChemBase ID: 507293
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(oc(c2c3c(n(cc3)C)ncc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccnc2c1ccn2C)N1CCOCC1
• InChI: InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3
• InChIKey: GADYVYMUQFVEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)morpholine
• IUPAC Traditional name: 4-(5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)morpholine
• Synonyms: 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.08
• Polar Surface Area: 60.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1512651
• LogD (pH = 7.4): 1.1524239
• Log P: 1.1524386
• Molar Refractivity: 85.1878 cm^3
• Polarizability: 33.727337 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 2