1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase ID: 529139
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(oc(cc1)CCC(=O)N1CC(O)CNCC1)c1sccc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H20N2O3S/c19-12-10-17-7-8-18(11-12)16(20)6-4-13-3-5-14(21-13)15-2-1-9-22-15/h1-3,5,9,12,17,19H,4,6-8,10-11H2
• InChIKey: KRYHEEIZATWITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-1,4-diazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• Synonyms: 1-{3-[5-(2-thienyl)-2-furyl]propanoyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.667002
• LogD (pH = 7.4): 0.066520095
• Log P: 0.7784227
• Molar Refractivity: 84.7486 cm^3
• Polarizability: 34.17219 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.94
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4