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

• ChemBase ID: 591075
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2C(NC(=O)CCc1ccccc1)C)OC
• InChI: InChI=1S/C26H33N5O3/c1-19(27-25(32)13-12-20-8-5-4-6-9-20)26-29-28-24-14-15-30(16-17-31(24)26)18-21-22(33-2)10-7-11-23(21)34-3/h4-11,19H,12-18H2,1-3H3,(H,27,32)
• InChIKey: KIFPOUPORRPHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790481
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69939053
• LogD (pH = 7.4): 2.230165
• Log P: 2.472636
• Molar Refractivity: 133.3258 cm^3
• Polarizability: 50.745377 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -4.48
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7