N'-[2-(propan-2-yl)phenyl]-N-(3-propoxypropyl)butanediamide

• ChemBase ID: 558457
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c1(NC(=O)CCC(=O)NCCCOCCC)c(C(C)C)cccc1
• Canonical SMILES: CCCOCCCNC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-4-13-24-14-7-12-20-18(22)10-11-19(23)21-17-9-6-5-8-16(17)15(2)3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: WRJGXVBCUJBYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(propan-2-yl)phenyl]-N-(3-propoxypropyl)butanediamide
• IUPAC Traditional name: N'-(2-isopropylphenyl)-N-(3-propoxypropyl)succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-(3-propoxypropyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5898762
• LogD (pH = 7.4): 2.589876
• Log P: 2.5898762
• Molar Refractivity: 97.9055 cm^3
• Polarizability: 37.287132 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.88
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 11