3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

• ChemBase ID: 510685
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-20(23-12-14-25-13-9-17-4-1-2-6-19(17)25)7-10-22(11-8-21(27)24-22)16-18-5-3-15-28-18/h1-6,9,13,15H,7-8,10-12,14,16H2,(H,23,26)(H,24,27)
• InChIKey: OJAJPTGIEVKLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(indol-1-yl)ethyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9581785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7931554
• LogD (pH = 7.4): 1.7931556
• Log P: 1.7931557
• Molar Refractivity: 106.0167 cm^3
• Polarizability: 42.0882 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.2
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 8