N'1-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 745300
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-6-13(2)15(12)25-16-14(7-4-10-21-16)11-22-18(24)19(8-9-19)17(20)23/h3-7,10H,8-9,11H2,1-2H3,(H2,20,23)(H,22,24)
• InChIKey: KNKVDTAHOIPEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5422716
• LogD (pH = 7.4): 2.5423355
• Log P: 2.5423365
• Molar Refractivity: 93.8946 cm^3
• Polarizability: 36.03315 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.664769
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -2.91
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2