2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 421554
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H20N4O3/c23-17(12-22-18(24)15-7-4-9-20(15)13-19-22)21-10-3-1-2-6-14(21)16-8-5-11-25-16/h4-5,7-9,11,13-14H,1-3,6,10,12H2
• InChIKey: LOPGSTYPRCLCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[2-(2-furyl)azepan-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.513405
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1872618
• LogD (pH = 7.4): 1.1874043
• Log P: 1.1874061
• Molar Refractivity: 91.3188 cm^3
• Polarizability: 34.426304 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.07
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 3