N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide

• ChemBase ID: 428227
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-6-22(17-7-8-25-20(4,5)13-17)19(24)12-18(23)21-16-10-14(2)9-15(3)11-16/h9-11,17H,6-8,12-13H2,1-5H3,(H,21,23)
• InChIKey: WPVCQVOUDOZCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide
• Synonyms: N'-(3,5-dimethylphenyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylmalonamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7855825
• LogD (pH = 7.4): 2.7855818
• Log P: 2.7855828
• Molar Refractivity: 101.2442 cm^3
• Polarizability: 38.324974 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.110361
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.84
• LOG S: -4.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3