N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 849314
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(N(Cc1ncccc1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H26N2O2/c1-4-22(15-18-10-5-6-13-21-18)19(23)17-9-7-8-16(14-17)11-12-20(2,3)24/h5-10,13-14,24H,4,11-12,15H2,1-3H3
• InChIKey: HZBKZWJFHXNBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8616762
• LogD (pH = 7.4): 2.8791232
• Log P: 2.8793507
• Molar Refractivity: 96.8408 cm^3
• Polarizability: 37.12853 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.66
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7