2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propane-1,3-diol

• ChemBase ID: 720839
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: C(=O)(N1CCN(C(CO)CO)CCC1)c1occc1
• Canonical SMILES: OCC(N1CCCN(CC1)C(=O)c1ccco1)CO
• InChI: InChI=1S/C13H20N2O4/c16-9-11(10-17)14-4-2-5-15(7-6-14)13(18)12-3-1-8-19-12/h1,3,8,11,16-17H,2,4-7,9-10H2
• InChIKey: XIWODNKRHISYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propane-1,3-diol
• Synonyms: 2-[4-(2-furoyl)-1,4-diazepan-1-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.738337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8194253
• LogD (pH = 7.4): -1.3089432
• Log P: -1.0818727
• Molar Refractivity: 70.491 cm^3
• Polarizability: 26.872734 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.13