2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase ID: 834259
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O3/c26-18(21-11-17-23-22-16-4-2-1-3-7-25(16)17)10-15-19(27)20-6-8-24(15)12-14-5-9-28-13-14/h5,9,13,15H,1-4,6-8,10-12H2,(H,20,27)(H,21,26)
• InChIKey: IZHVTCRMOZUIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.248555
• LogD (pH = 7.4): -0.7104488
• Log P: -0.6966353
• Molar Refractivity: 103.7421 cm^3
• Polarizability: 39.058956 Å^3
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.95
• LOG S: -2.52
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 6