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

• ChemBase ID: 852661
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H33N5O3/c1-18-19(2)23(34-4)10-7-21(18)17-30-14-12-25-29-28-24(31(25)16-15-30)11-13-27-26(32)20-5-8-22(33-3)9-6-20/h5-10H,11-17H2,1-4H3,(H,27,32)
• InChIKey: AZYDLEOKFQVYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30800402
• LogD (pH = 7.4): 2.0684075
• Log P: 2.7429934
• Molar Refractivity: 134.9613 cm^3
• Polarizability: 50.37687 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.05
• LOG S: -5.04
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6