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

• ChemBase ID: 572187
• Molecular Formular: C24H28ClN5O3
• Molecular Mass: 469.96382
• Monoisotopic Mass: 469.18806746
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H28ClN5O3/c1-32-19-9-8-18(23(25)24(19)33-2)16-29-11-10-20-27-28-21(30(20)13-12-29)15-26-22(31)14-17-6-4-3-5-7-17/h3-9H,10-16H2,1-2H3,(H,26,31)
• InChIKey: KSNDCGPCJSEGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• Synonyms: N-{[7-(2-chloro-3,4-dimethoxybenzyl)-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: 12.798214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15679282
• LogD (pH = 7.4): 1.5597345
• Log P: 2.0633478
• Molar Refractivity: 129.0357 cm^3
• Polarizability: 48.97707 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: 1.38
• LOG S: -3.83
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6