N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide

• ChemBase ID: 522543
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(NC(=O)CNCC2(c3ccccc3)CCOCC2)c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-7-6-10-20(18(17)2)24-21(25)15-23-16-22(11-13-26-14-12-22)19-8-4-3-5-9-19/h3-10,23H,11-16H2,1-2H3,(H,24,25)
• InChIKey: BLWUVACFJABGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-{[(4-phenyloxan-4-yl)methyl]amino}acetamide
• Synonyms: N-(2,3-dimethylphenyl)-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.7
• LOG S: -4.07
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.72911334
• LogD (pH = 7.4): 2.3057745
• Log P: 3.6798413
• Molar Refractivity: 106.9243 cm^3
• Polarizability: 40.805626 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.656711
• H Acceptors: 3
• H Donor: 2