N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide

• ChemBase ID: 628539
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CC(=O)Nc1cc(C)ccc1C)C1CC1
• InChI: InChI=1S/C23H28N2O3/c1-4-28-20-11-7-18(8-12-20)15-25(19-9-10-19)23(27)14-22(26)24-21-13-16(2)5-6-17(21)3/h5-8,11-13,19H,4,9-10,14-15H2,1-3H3,(H,24,26)
• InChIKey: YYSRMHOZZYCVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide
• IUPAC Traditional name: N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide
• Synonyms: N-cyclopropyl-N'-(2,5-dimethylphenyl)-N-(4-ethoxybenzyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.118003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.159611
• LogD (pH = 7.4): 4.1596103
• Log P: 4.159611
• Molar Refractivity: 111.9987 cm^3
• Polarizability: 42.373924 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8