N'-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(2,4-dimethoxyphenyl)propanediamide

• ChemBase ID: 722764
• Molecular Formular: C20H23ClN2O5
• Molecular Mass: 406.86002
• Monoisotopic Mass: 406.12954953
• SMILES: C(=O)(CC(=O)NC(Cc1ccc(Cl)cc1)CO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCC(Cc1ccc(cc1)Cl)NC(=O)CC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H23ClN2O5/c1-27-16-7-8-17(18(10-16)28-2)23-20(26)11-19(25)22-15(12-24)9-13-3-5-14(21)6-4-13/h3-8,10,15,24H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: DDGBGCULCSMGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(2,4-dimethoxyphenyl)propanediamide
• IUPAC Traditional name: N'-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(2,4-dimethoxyphenyl)propanediamide
• Synonyms: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-N'-(2,4-dimethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1914196
• LogD (pH = 7.4): 2.1914158
• Log P: 2.1914196
• Molar Refractivity: 107.0453 cm^3
• Polarizability: 40.953987 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.98
• LOG S: -3.86
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9