1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 335060
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(CC(CN(Cc2oc(cc2)CO)CC1)O)c1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C16H21N3O3/c20-12-16-2-1-15(22-16)11-18-7-8-19(10-14(21)9-18)13-3-5-17-6-4-13/h1-6,14,20-21H,7-12H2
• InChIKey: IODDXVWFTLOPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-pyridin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1628466
• LogD (pH = 7.4): -1.3028297
• Log P: 0.017773002
• Molar Refractivity: 84.0392 cm^3
• Polarizability: 31.959358 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: 0.04
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4