4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide

• ChemBase ID: 862872
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(CC(OCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-23(2,27)13-12-18-8-10-19(11-9-18)22(26)24-16-21-17-25(14-15-28-21)20-6-4-3-5-7-20/h3-11,21,27H,12-17H2,1-2H3,(H,24,26)
• InChIKey: QSOVFJOMZHQWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenylmorpholin-2-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(4-phenyl-2-morpholinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.461585
• LogD (pH = 7.4): 3.4616249
• Log P: 3.4616253
• Molar Refractivity: 112.5243 cm^3
• Polarizability: 42.814514 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: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -4.08
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7