N-[3-(1H-indol-1-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 643817
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCn2ccc3c2cccc3)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(17-6-3-7-18(15-17)25-14-11-23-21(25)27)22-10-4-12-24-13-9-16-5-1-2-8-19(16)24/h1-3,5-9,13,15H,4,10-12,14H2,(H,22,26)(H,23,27)
• InChIKey: OTYIPEWMTKNXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0520627
• LogD (pH = 7.4): 2.0520627
• Log P: 2.052063
• Molar Refractivity: 104.554 cm^3
• Polarizability: 40.608105 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.98
• LOG S: -3.53
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6