1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

• ChemBase ID: 652437
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)C(CO)(C)C
• Canonical SMILES: OCC(C(=O)N1CCCN(CC1)C(=O)c1ccco1)(C)C
• InChI: InChI=1S/C15H22N2O4/c1-15(2,11-18)14(20)17-7-4-6-16(8-9-17)13(19)12-5-3-10-21-12/h3,5,10,18H,4,6-9,11H2,1-2H3
• InChIKey: SXYMNDJZDZMQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
• Synonyms: 3-[4-(2-furoyl)-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015776405
• LogD (pH = 7.4): -0.015776204
• Log P: -0.015776187
• Molar Refractivity: 77.9845 cm^3
• Polarizability: 29.618673 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -0.36
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3