6-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 701185
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: o1c(ccc1C)CCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1ccc(o1)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H22N2O3/c1-11-2-3-12(18-11)4-5-14-8-13(16)9-15-6-7-17-10-13/h2-3,14-16H,4-10H2,1H3
• InChIKey: IHTZEYLNGHVOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-({[2-(5-methyl-2-furyl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.520942
• LogD (pH = 7.4): -2.88894
• Log P: -0.43810773
• Molar Refractivity: 69.363 cm^3
• Polarizability: 27.261538 Å^3
• Polar Surface Area: 66.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.05
• LOG S: -0.01
• Polar Surface Area: 66.66 Å^2
• Rotatable Bonds: 5