N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 380244
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(CC(=O)NCC(O)COCC)Nc1ccc(cc1)C
• Canonical SMILES: CCOCC(CNC(=O)CC(=O)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C15H22N2O4/c1-3-21-10-13(18)9-16-14(19)8-15(20)17-12-6-4-11(2)5-7-12/h4-7,13,18H,3,8-10H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: XYYMZZRZRMZJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide
• Synonyms: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15615
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.712837
• LogD (pH = 7.4): 0.7128362
• Log P: 0.712837
• Molar Refractivity: 80.7798 cm^3
• Polarizability: 30.574179 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -1.95
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8