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

• ChemBase ID: 342554
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H33N5O3/c1-19-3-8-23(20(2)17-19)26(33)27-11-9-24-28-29-25-10-12-30(13-14-31(24)25)18-21-4-6-22(7-5-21)34-16-15-32/h3-8,17,32H,9-16,18H2,1-2H3,(H,27,33)
• InChIKey: DMNRPHLLJOUHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27680367
• LogD (pH = 7.4): 1.4898238
• Log P: 2.2105625
• Molar Refractivity: 134.7904 cm^3
• Polarizability: 50.321228 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.73
• LOG S: -5.2
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9