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

• ChemBase ID: 480598
• Molecular Formular: C26H33N5O5
• Molecular Mass: 495.57072
• Monoisotopic Mass: 495.24816918
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C26H33N5O5/c1-33-21-16-23(35-3)22(34-2)15-19(21)17-30-12-10-25-29-28-24(31(25)14-13-30)9-11-27-26(32)18-36-20-7-5-4-6-8-20/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,27,32)
• InChIKey: DTRILZBXRCSDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778426
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.47780696
• LogD (pH = 7.4): 1.010011
• Log P: 1.2212083
• Molar Refractivity: 136.6337 cm^3
• Polarizability: 52.127205 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.64
• LOG S: -3.53
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 8