N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase ID: 678072
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N(C(=O)c1cc(CN([C@@H]2[C@@H](O)COC2)CC)ccc1)c1c(cccc1C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H28N2O3/c1-4-24(19-13-27-14-20(19)25)12-17-9-6-10-18(11-17)22(26)23-21-15(2)7-5-8-16(21)3/h5-11,19-20,25H,4,12-14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: LRYUZQGBIZGYDM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• Synonyms: N-(2,6-dimethylphenyl)-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3940073
• LogD (pH = 7.4): 3.1067696
• Log P: 3.6011097
• Molar Refractivity: 109.6724 cm^3
• Polarizability: 41.46262 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.94
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6