N'-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide

• ChemBase ID: 364396
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)CC(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)NCC1CCCO1)OC
• InChI: InChI=1S/C16H22N2O5/c1-21-11-5-6-14(22-2)13(8-11)18-16(20)9-15(19)17-10-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: RGVZUCJVWGSCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
• IUPAC Traditional name: N'-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
• Synonyms: N-(2,5-dimethoxyphenyl)-N'-(tetrahydrofuran-2-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.946072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6231644
• LogD (pH = 7.4): 0.6231528
• Log P: 0.6231646
• Molar Refractivity: 85.1651 cm^3
• Polarizability: 32.53019 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.04
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7