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

• ChemBase ID: 462985
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-32-22-7-5-4-6-21(22)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)20-10-8-19(2)9-11-20/h4-11H,3,12-18H2,1-2H3,(H,26,31)
• InChIKey: BDGUYMJBGDPQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5127065
• LogD (pH = 7.4): 2.2321746
• Log P: 2.744051
• Molar Refractivity: 128.2055 cm^3
• Polarizability: 47.932293 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: 1.98
• LOG S: -5.29
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6