2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 732724
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C2N(Cc3n(c4ncccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C19H22N4O/c1-14-19(15(2)24-21-14)17-8-6-11-22(17)13-16-7-5-12-23(16)18-9-3-4-10-20-18/h3-5,7,9-10,12,17H,6,8,11,13H2,1-2H3
• InChIKey: XELDMFFDIIEOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 2-(2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42538768
• LogD (pH = 7.4): 2.2023575
• Log P: 3.058462
• Molar Refractivity: 105.3942 cm^3
• Polarizability: 35.839325 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -2.7
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4