N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide

• ChemBase ID: 618924
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N(C(C1CC1)c1ncccc1)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-27-18-10-5-4-8-16(18)23-19(25)14-20(26)24(2)21(15-11-12-15)17-9-6-7-13-22-17/h4-10,13,15,21H,3,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: DYKDXZFZQNPFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide
• IUPAC Traditional name: N'-[cyclopropyl(pyridin-2-yl)methyl]-N-(2-ethoxyphenyl)-N'-methylpropanediamide
• Synonyms: N-[cyclopropyl(pyridin-2-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5095
• LogD (pH = 7.4): 2.52335
• Log P: 2.523537
• Molar Refractivity: 103.7133 cm^3
• Polarizability: 39.792206 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.96
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8