N'-(3-ethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanediamide

• ChemBase ID: 447554
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCC1)CCCNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-2-15-6-3-7-16(14-15)21-18(24)10-9-17(23)20-11-5-13-22-12-4-8-19(22)25/h3,6-7,14H,2,4-5,8-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UOCPOSMIMMJBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9430439
• LogD (pH = 7.4): 0.94304395
• Log P: 0.943044
• Molar Refractivity: 98.2264 cm^3
• Polarizability: 37.08673 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -3.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9