3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 423266
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N(C(=O)c1cc(C#CC(O)(C)C)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C23H26N2O3/c1-23(2,27)12-11-18-7-5-8-19(15-18)22(26)25(17-21-10-6-14-28-21)16-20-9-3-4-13-24-20/h3-5,7-9,13,15,21,27H,6,10,14,16-17H2,1-2H3
• InChIKey: ORKQTHXQGHQTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6640737
• LogD (pH = 7.4): 2.6815183
• Log P: 2.6817458
• Molar Refractivity: 106.6228 cm^3
• Polarizability: 41.583298 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.98
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7