1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]azepan-4-amine

• ChemBase ID: 493098
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(C(=O)N2CCC(N)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C15H20N4O2/c16-12-2-1-7-19(8-5-12)15(20)14-4-3-13(21-14)10-18-9-6-17-11-18/h3-4,6,9,11-12H,1-2,5,7-8,10,16H2
• InChIKey: BRGSNGNGCDVSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• IUPAC Traditional name: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• Synonyms: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.735519
• LogD (pH = 7.4): -2.7276134
• Log P: -0.19029437
• Molar Refractivity: 79.6887 cm^3
• Polarizability: 30.072065 Å^3
• Polar Surface Area: 77.29 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: -0.31
• LOG S: -2.35
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 3