1-(3-aminoazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase ID: 370683
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(oc(cc1)CCC(=O)N1CC(N)CCCC1)c1sccc1
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H22N2O2S/c18-13-4-1-2-10-19(12-13)17(20)9-7-14-6-8-15(21-14)16-5-3-11-22-16/h3,5-6,8,11,13H,1-2,4,7,9-10,12,18H2
• InChIKey: JZWPVOJPBDBTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminoazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-(3-aminoazepan-1-yl)-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• Synonyms: 1-{3-[5-(2-thienyl)-2-furyl]propanoyl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92177427
• LogD (pH = 7.4): 0.07843481
• Log P: 2.0578353
• Molar Refractivity: 87.7927 cm^3
• Polarizability: 35.387966 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 4