dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase ID: 444266
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: c1(c2c(ccc1C)cccc2)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C20H28N2O/c1-16-8-9-18-6-4-5-7-19(18)20(16)14-22-10-11-23-15-17(13-22)12-21(2)3/h4-9,17H,10-15H2,1-3H3
• InChIKey: KBZMGSFRWJZTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[(2-methyl-1-naphthyl)methyl]-1,4-oxazepan-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1899245
• LogD (pH = 7.4): 0.4134046
• Log P: 3.2714705
• Molar Refractivity: 97.7431 cm^3
• Polarizability: 39.293236 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -3.87
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4