2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 317253
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CN1CCCCCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C16H30N2O3/c1-17(13-16(14-19)6-10-21-11-7-16)15(20)12-18-8-4-2-3-5-9-18/h19H,2-14H2,1H3
• InChIKey: HSQCYZMYQPKXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-azepan-1-yl-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5299103
• LogD (pH = 7.4): -0.7558531
• Log P: 0.12251363
• Molar Refractivity: 83.8976 cm^3
• Polarizability: 32.7955 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.56
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5