N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide

• ChemBase ID: 783520
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)C(NC)(C)C)CC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)Cc1cc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,20-3)18(23)21-11-14-8-9-22(12-14)13-16-10-15-6-4-5-7-17(15)24-16/h4-7,10,14,20H,8-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: OIEBWJZZEPIYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• IUPAC Traditional name: N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• Synonyms: N~1~-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-N~2~,2-dimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.618691
• LogD (pH = 7.4): -1.5430259
• Log P: 1.591361
• Molar Refractivity: 95.6046 cm^3
• Polarizability: 38.509438 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.84
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6