N'-(3-ethylphenyl)-N-[4-(oxolan-2-yl)butyl]butanediamide

• ChemBase ID: 659764
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCCCCC1OCCC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C20H30N2O3/c1-2-16-7-5-8-17(15-16)22-20(24)12-11-19(23)21-13-4-3-9-18-10-6-14-25-18/h5,7-8,15,18H,2-4,6,9-14H2,1H3,(H,21,23)(H,22,24)
• InChIKey: KROOZDHNBPVDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[4-(oxolan-2-yl)butyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[4-(oxolan-2-yl)butyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[4-(tetrahydrofuran-2-yl)butyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8510225
• LogD (pH = 7.4): 2.8510225
• Log P: 2.8510225
• Molar Refractivity: 100.5411 cm^3
• Polarizability: 38.401012 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.22
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10