N-(butan-2-yl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 502319
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1O)OC)Cc1cccnc1)C
• InChI: InChI=1S/C18H22N2O3/c1-4-13(2)20(12-14-6-5-9-19-11-14)18(22)16-8-7-15(23-3)10-17(16)21/h5-11,13,21H,4,12H2,1-3H3
• InChIKey: SVMDKRZCWWVCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)-N-(sec-butyl)benzamide
• Synonyms: N-(sec-butyl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0842085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.189333
• LogD (pH = 7.4): 3.1806688
• Log P: 3.2627077
• Molar Refractivity: 89.521 cm^3
• Polarizability: 34.183 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -1.84
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6