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

• ChemBase ID: 511528
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: n12c(nnc1CCN(C(=O)C1OCCC1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H25N5O4/c26-19(14-29-15-5-2-1-3-6-15)21-13-18-23-22-17-8-9-24(10-11-25(17)18)20(27)16-7-4-12-28-16/h1-3,5-6,16H,4,7-14H2,(H,21,26)
• InChIKey: WGRJFWUXFCQXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{[7-(oxolane-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• Synonyms: 2-phenoxy-N-{[7-(tetrahydro-2-furanylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.388735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5967932
• LogD (pH = 7.4): -0.59674186
• Log P: -0.59673715
• Molar Refractivity: 105.943 cm^3
• Polarizability: 40.351833 Å^3
• Polar Surface Area: 98.58 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: -0.87
• LOG S: -2.23
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6