N-{[5-(1-benzofuran-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 485936
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-26-14-20(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)13-18-9-15-5-2-3-6-19(15)27-18/h2-3,5-6,9-10H,4,7-8,11-14H2,1H3,(H,21,25)
• InChIKey: VOEAYOINJGQXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(1-benzofuran-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[5-(1-benzofuran-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[5-(1-benzofuran-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2655963
• LogD (pH = 7.4): 0.4034829
• Log P: 0.80650157
• Molar Refractivity: 113.4576 cm^3
• Polarizability: 40.288456 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.2
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6