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

• ChemBase ID: 509164
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H31N5O4/c1-32-20-7-4-18(5-8-20)25(31)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-19-6-9-21(33-2)16-22(19)34-3/h4-9,16H,10-15,17H2,1-3H3,(H,26,31)
• InChIKey: YZQOCVLJXCTZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.41132957
• LogD (pH = 7.4): 1.2168915
• Log P: 1.5584792
• Molar Refractivity: 131.3421 cm^3
• Polarizability: 49.37833 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.24
• LOG S: -4.1
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6