N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 786924
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N(C(c1ncccc1C)C1CC1)C(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H24N2O2/c1-15-6-5-13-23-19(15)20(17-9-10-17)24-21(25)18-8-4-7-16(14-18)11-12-22(2,3)26/h4-8,13-14,17,20,26H,9-10H2,1-3H3,(H,24,25)
• InChIKey: AWPHNBOIHYPXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4990592
• LogD (pH = 7.4): 3.5448172
• Log P: 3.5454357
• Molar Refractivity: 100.1999 cm^3
• Polarizability: 38.974186 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -2.19
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6