2-{4-[2-(furan-2-yl)azepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 392422
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C15H21N5O2/c16-7-9-19-11-12(17-18-19)15(21)20-8-3-1-2-5-13(20)14-6-4-10-22-14/h4,6,10-11,13H,1-3,5,7-9,16H2
• InChIKey: YTFZJWVFCCFWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(furan-2-yl)azepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(furan-2-yl)azepane-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[2-(2-furyl)-1-azepanyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9534854
• LogD (pH = 7.4): -1.1257406
• Log P: 1.0465106
• Molar Refractivity: 93.1847 cm^3
• Polarizability: 31.051788 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.34
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4