N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

• ChemBase ID: 859733
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-19(13-21-7-8-22-23(14-21)34-18-33-22)17-30-10-9-24-28-29-25(31(24)12-11-30)16-27-26(32)15-20-5-3-2-4-6-20/h2-8,14,19H,9-13,15-18H2,1H3,(H,27,32)
• InChIKey: BYALXDQFKXOVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC Traditional name: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• Synonyms: N-({7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48443583
• LogD (pH = 7.4): 1.2381964
• Log P: 2.4960818
• Molar Refractivity: 130.899 cm^3
• Polarizability: 49.942406 Å^3
• Polar Surface Area: 81.51 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: 1.85
• LOG S: -3.96
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8