N-(2-{7-[(5-methylfuran-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: 546216
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27N5O3/c1-17-7-8-19(30-17)15-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)16-29-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3,(H,23,28)
• InChIKey: MAMOBDBWMGLOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(5-methylfuran-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-(2-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-(2-{7-[(5-methyl-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: 14.677267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3754437
• LogD (pH = 7.4): 0.36695117
• Log P: 0.9540301
• Molar Refractivity: 114.7847 cm^3
• Polarizability: 43.19486 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -3.64
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8