N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(2,5-dimethoxyphenyl)propanediamide

• ChemBase ID: 719100
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C19H20N2O6/c1-24-13-4-6-15(25-2)14(8-13)21-19(23)9-18(22)20-10-12-3-5-16-17(7-12)27-11-26-16/h3-8H,9-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: ZLWDPLMNDPPDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(2,5-dimethoxyphenyl)propanediamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(2,5-dimethoxyphenyl)propanediamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,5-dimethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.945162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.552282
• LogD (pH = 7.4): 1.5522703
• Log P: 1.5522821
• Molar Refractivity: 97.2899 cm^3
• Polarizability: 37.255985 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -2.91
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 7