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

• ChemBase ID: 332742
• Molecular Formular: C22H27N5O4
• Molecular Mass: 425.48088
• Monoisotopic Mass: 425.20630437
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CO)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: OCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C22H27N5O4/c1-16(23-21(29)15-30-17-5-3-2-4-6-17)22-25-24-20-9-10-26(11-12-27(20)22)13-18-7-8-19(14-28)31-18/h2-8,16,28H,9-15H2,1H3,(H,23,29)
• InChIKey: NJMIAVCYWGHESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.031398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7423468
• LogD (pH = 7.4): -0.1092644
• Log P: 0.23887163
• Molar Refractivity: 116.1229 cm^3
• Polarizability: 43.90811 Å^3
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.39
• LOG S: -2.91
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8