3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide

• ChemBase ID: 823539
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(NC(CN1CCOCC1)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,15-22-10-12-25-13-11-22)21-18(23)17-7-5-6-16(14-17)8-9-20(3,4)24/h5-7,14,24H,8-13,15H2,1-4H3,(H,21,23)
• InChIKey: JLCXNDUYQRHGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide
• Synonyms: N-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0076233
• LogD (pH = 7.4): 2.1330993
• Log P: 2.2078898
• Molar Refractivity: 101.4126 cm^3
• Polarizability: 39.130356 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.71
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7