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

• ChemBase ID: 491264
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H29N5O2/c34-28(19-22-8-3-1-4-9-22)29-20-27-31-30-26-14-15-32(16-17-33(26)27)21-23-10-7-13-25(18-23)35-24-11-5-2-6-12-24/h1-13,18H,14-17,19-21H2,(H,29,34)
• InChIKey: PWIFVTSZCCGUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3-phenoxyphenyl)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-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• Synonyms: N-{[7-(3-phenoxybenzyl)-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: 13.254809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8495167
• LogD (pH = 7.4): 2.6085048
• Log P: 3.2749329
• Molar Refractivity: 137.5453 cm^3
• Polarizability: 52.357536 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.27
• LOG S: -5.38
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8