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

• ChemBase ID: 510119
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)OC)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-31-20-9-8-19(21(15-20)32-2)17-28-11-10-22-26-27-23(29(22)13-12-28)16-25-24(30)14-18-6-4-3-5-7-18/h3-9,15H,10-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: OFZSWWXBVVCPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47986165
• LogD (pH = 7.4): 1.1347566
• Log P: 1.4593031
• Molar Refractivity: 124.2309 cm^3
• Polarizability: 47.063618 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: 1.18
• LOG S: -3.39
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6