1-(furan-3-carbonyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 816906
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1n(cc(n1)CN1CCN(C(=O)c2cocc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-19(16-7-12-26-15-16)23-9-4-8-22(10-11-23)13-17-14-24(21-20-17)18-5-2-1-3-6-18/h1-3,5-7,12,14-15H,4,8-11,13H2
• InChIKey: AIUVJJUIIPPCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3013811
• LogD (pH = 7.4): 1.816655
• Log P: 1.8294507
• Molar Refractivity: 99.1678 cm^3
• Polarizability: 37.6681 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.13
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4