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

• ChemBase ID: 501796
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N5O4/c1-31-19-5-3-18(4-6-19)24(30)25-10-8-22-26-27-23-9-11-28(12-13-29(22)23)15-17-2-7-20-21(14-17)33-16-32-20/h2-7,14H,8-13,15-16H2,1H3,(H,25,30)
• InChIKey: XOHSULLYPSEYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8618741
• LogD (pH = 7.4): 0.88636965
• Log P: 1.4970552
• Molar Refractivity: 124.1826 cm^3
• Polarizability: 46.817894 Å^3
• Polar Surface Area: 90.74 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: 0.79
• LOG S: -3.92
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6