N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide

• ChemBase ID: 503236
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COCC(N(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-14-9-15(2)11-16(10-14)22-19(24)12-20(25)23(3)18(13-26-4)17-7-5-6-8-21-17/h5-11,18H,12-13H2,1-4H3,(H,22,24)
• InChIKey: JKCWRSVIPSBDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide
• Synonyms: N'-(3,5-dimethylphenyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5113354
• LogD (pH = 7.4): 2.5235314
• Log P: 2.5236902
• Molar Refractivity: 101.6854 cm^3
• Polarizability: 38.5401 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7