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

• ChemBase ID: 513816
• Molecular Formular: C25H31N5O5
• Molecular Mass: 481.54414
• Monoisotopic Mass: 481.23251912
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1OC)OC)OC)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C25H31N5O5/c1-32-19-13-21(33-2)20(22(14-19)34-3)16-29-10-9-23-27-28-24(30(23)12-11-29)15-26-25(31)17-35-18-7-5-4-6-8-18/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,26,31)
• InChIKey: LSBOXIUMWDFSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-phenoxy-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• Synonyms: 2-phenoxy-N-{[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199559
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5516445
• LogD (pH = 7.4): 0.83065605
• Log P: 0.9841956
• Molar Refractivity: 131.9343 cm^3
• Polarizability: 50.289665 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.15
• LOG S: -3.12
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 7