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

• ChemBase ID: 443450
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1(c2cc(C(=O)N3CCN(C(=O)c4occc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H19N5O3/c25-18(15-4-1-5-16(12-15)24-13-20-21-14-24)22-7-3-8-23(10-9-22)19(26)17-6-2-11-27-17/h1-2,4-6,11-14H,3,7-10H2
• InChIKey: GBSGJCGUDHKLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12220992
• LogD (pH = 7.4): 0.1223441
• Log P: 0.12234581
• Molar Refractivity: 111.3425 cm^3
• Polarizability: 37.1818 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.09
• LOG S: -3.1
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 3