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

• ChemBase ID: 416649
• Molecular Formular: C23H28FN5O2
• Molecular Mass: 425.4991232
• Monoisotopic Mass: 425.22270338
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCn2c(CC1)nnc2CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN5O2/c1-2-19-7-8-20(31-19)16-28-12-10-22-27-26-21(29(22)14-13-28)9-11-25-23(30)15-17-3-5-18(24)6-4-17/h3-8H,2,9-16H2,1H3,(H,25,30)
• InChIKey: DUESPPRGAXAUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33343664
• LogD (pH = 7.4): 1.3958249
• Log P: 1.9366907
• Molar Refractivity: 118.2849 cm^3
• Polarizability: 44.026146 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -5.07
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7