N-{[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methoxybenzamide

• ChemBase ID: 383827
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n12c(nnc1CCN(Cc1cocc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C20H23N5O3/c1-27-17-5-3-2-4-16(17)20(26)21-12-19-23-22-18-6-8-24(9-10-25(18)19)13-15-7-11-28-14-15/h2-5,7,11,14H,6,8-10,12-13H2,1H3,(H,21,26)
• InChIKey: NLYDQHWJMAAWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methoxybenzamide
• IUPAC Traditional name: N-{[7-(furan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methoxybenzamide
• Synonyms: N-{[7-(3-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3602426
• LogD (pH = 7.4): 0.3314547
• Log P: 0.7770545
• Molar Refractivity: 106.2297 cm^3
• Polarizability: 39.383377 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.59
• LOG S: -2.93
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5