N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 401748
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2/c24-20(10-16-12-21-19-6-2-1-5-18(16)19)22-11-15-7-8-23(13-15)14-17-4-3-9-25-17/h1-6,9,12,15,21H,7-8,10-11,13-14H2,(H,22,24)
• InChIKey: HMZYHYXQLWIKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8603057
• LogD (pH = 7.4): 0.89477843
• Log P: 1.9956043
• Molar Refractivity: 97.7438 cm^3
• Polarizability: 38.734528 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.93
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6