2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 496898
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N2O2/c1-14-10-15(2)21-16(13-25-19(21)11-14)12-20(24)23-9-5-7-18(23)17-6-3-4-8-22-17/h3-4,6,8,10-11,13,18H,5,7,9,12H2,1-2H3
• InChIKey: RHKKHEFRGJYXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-{1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6291234
• LogD (pH = 7.4): 3.6432133
• Log P: 3.6433961
• Molar Refractivity: 97.1245 cm^3
• Polarizability: 38.46553 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -3.19
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3