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

• ChemBase ID: 603178
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(C2N(Cc3nc4c(cc3)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N3O/c1-13-19(14(2)23-21-13)18-8-5-11-22(18)12-16-10-9-15-6-3-4-7-17(15)20-16/h3-4,6-7,9-10,18H,5,8,11-12H2,1-2H3
• InChIKey: HBTPKNDCASKCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9121901
• LogD (pH = 7.4): 2.6004677
• Log P: 3.0392838
• Molar Refractivity: 91.0068 cm^3
• Polarizability: 36.07337 Å^3
• Polar Surface Area: 42.16 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: 2.67
• LOG S: -2.72
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3