N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase ID: 582919
• Molecular Formular: C24H28N6O3
• Molecular Mass: 448.51752
• Monoisotopic Mass: 448.22228879
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCCO3)cc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N6O3/c31-24(6-4-18-2-1-8-25-15-18)26-16-23-28-27-22-7-9-29(10-11-30(22)23)17-19-3-5-20-21(14-19)33-13-12-32-20/h1-3,5,8,14-15H,4,6-7,9-13,16-17H2,(H,26,31)
• InChIKey: HOZJXXVWLAAJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133533
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9365267
• LogD (pH = 7.4): -0.09770938
• Log P: 0.5146744
• Molar Refractivity: 124.706 cm^3
• Polarizability: 47.29347 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.07
• LOG S: -3.52
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7