1-benzyl-4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-6-ol

• ChemBase ID: 512761
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: N1(CC(CN(CC1)CCOCCO)O)Cc1ccccc1
• Canonical SMILES: OCCOCCN1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C16H26N2O3/c19-9-11-21-10-8-17-6-7-18(14-16(20)13-17)12-15-4-2-1-3-5-15/h1-5,16,19-20H,6-14H2
• InChIKey: OAKNBBSDJKQBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7763739
• LogD (pH = 7.4): -1.0519612
• Log P: 0.3943497
• Molar Refractivity: 83.9491 cm^3
• Polarizability: 32.99543 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -0.25
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7