N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 764835
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(NC(=O)CCC(=O)NCc2cc3c(OCO3)cc2)c(C(C)C)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H24N2O4/c1-14(2)16-5-3-4-6-17(16)23-21(25)10-9-20(24)22-12-15-7-8-18-19(11-15)27-13-26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: UANUEZCPQUWIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(2-isopropylphenyl)succinamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-isopropylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1593275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.045268
• LogD (pH = 7.4): 3.045268
• Log P: 3.045268
• Molar Refractivity: 103.1035 cm^3
• Polarizability: 39.447803 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7