2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 768170
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O3/c1-17(2)16-27-21-8-4-3-7-20(21)22(25)24(15-19-6-5-13-26-19)14-18-9-11-23-12-10-18/h3-4,7-12,19H,1,5-6,13-16H2,2H3
• InChIKey: IOCLNUSXARSGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9039674
• LogD (pH = 7.4): 3.0119483
• Log P: 3.0135677
• Molar Refractivity: 105.5481 cm^3
• Polarizability: 40.66587 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -3.49
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8