N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide

• ChemBase ID: 500865
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(NC(=O)CC(=O)Nc2c(OCC)cccc2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-27-19-10-5-4-9-18(19)23-20(25)14-21(26)24-22(11-12-22)15-17-8-6-7-16(2)13-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: LASRXTCMUYSGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[1-(3-methylbenzyl)cyclopropyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6349437
• LogD (pH = 7.4): 3.6349366
• Log P: 3.6349437
• Molar Refractivity: 106.7054 cm^3
• Polarizability: 40.612694 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.58
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8