5,6-dimethyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide

• ChemBase ID: 570676
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1(C(=O)N(CC2OCCC2)C/C=C/c2ccccc2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-14-20(15-23-18(17)2)22(25)24(16-21-11-7-13-26-21)12-6-10-19-8-4-3-5-9-19/h3-6,8-10,14-15,21H,7,11-13,16H2,1-2H3/b10-6+
• InChIKey: ZPUCLBYGGFGOSH-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3763783
• LogD (pH = 7.4): 3.4502993
• Log P: 3.4513352
• Molar Refractivity: 105.5915 cm^3
• Polarizability: 39.921066 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6