1-[2-(benzyloxy)ethyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

• ChemBase ID: 712546
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N1(CC(CN(CC1)CCOCc1ccccc1)O)CCCO
• Canonical SMILES: OCCCN1CCN(CC(C1)O)CCOCc1ccccc1
• InChI: InChI=1S/C17H28N2O3/c20-11-4-7-18-8-9-19(14-17(21)13-18)10-12-22-15-16-5-2-1-3-6-16/h1-3,5-6,17,20-21H,4,7-15H2
• InChIKey: JNERLHXANKXQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)ethyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(benzyloxy)ethyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• Synonyms: 1-[2-(benzyloxy)ethyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7744963
• LogD (pH = 7.4): -1.0698531
• Log P: 0.45430943
• Molar Refractivity: 88.8145 cm^3
• Polarizability: 34.835396 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -0.43
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8