N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide

• ChemBase ID: 444375
• Molecular Formular: C15H22N2O6
• Molecular Mass: 326.34498
• Monoisotopic Mass: 326.14778643
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)OC)OC)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)CC(=O)Nc1ccc(cc1OC)OC)C)O
• InChI: InChI=1S/C15H22N2O6/c1-17(8-10(19)9-18)15(21)7-14(20)16-12-5-4-11(22-2)6-13(12)23-3/h4-6,10,18-19H,7-9H2,1-3H3,(H,16,20)
• InChIKey: UMBMMAHTOBENKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide
• Synonyms: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412535
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8921854
• LogD (pH = 7.4): -0.8921894
• Log P: -0.89218533
• Molar Refractivity: 84.0619 cm^3
• Polarizability: 32.012222 Å^3
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.09
• LOG S: -2.97
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 8