N'-(2-ethoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide

• ChemBase ID: 526832
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCC1N(CCC1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C18H27N3O3/c1-3-24-16-9-5-4-8-15(16)20-18(23)13-17(22)19-11-10-14-7-6-12-21(14)2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GLEJYOHZVWDGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.165702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0771618
• LogD (pH = 7.4): -0.67877275
• Log P: 1.2632235
• Molar Refractivity: 95.2915 cm^3
• Polarizability: 36.31133 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.88
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8