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

• ChemBase ID: 503317
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-33-25(32)20-9-7-19(8-10-20)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-34-21-5-3-2-4-6-21/h2-10H,11-18H2,1H3,(H,26,31)
• InChIKey: JYWYQNGNHDXJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({3-[2-(2-phenoxyacetamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({3-[2-(2-phenoxyacetamido)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• Synonyms: methyl 4-[(3-{2-[(phenoxyacetyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77917856
• LogD (pH = 7.4): 0.9863427
• Log P: 1.6976991
• Molar Refractivity: 129.2694 cm^3
• Polarizability: 48.98143 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.96
• LOG S: -4.15
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9