1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase ID: 711326
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CC(CN(C)C)COCC1)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c(C)cc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-14-9-15(2)20(17(4)23)16(3)19(14)12-22-7-8-24-13-18(11-22)10-21(5)6/h9,18H,7-8,10-13H2,1-6H3
• InChIKey: YFKLYJZNRVEFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethanone
• Synonyms: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41832
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.203803
• LogD (pH = 7.4): 1.2305293
• Log P: 2.8664842
• Molar Refractivity: 101.7781 cm^3
• Polarizability: 38.95497 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.28
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5