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

• ChemBase ID: 550865
• Molecular Formular: C23H28N6O4
• Molecular Mass: 452.50622
• Monoisotopic Mass: 452.21720341
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCc2n(c(nn2)CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C23H28N6O4/c1-15(2)12-16-13-18(27-33-16)23(31)28-9-8-20-25-26-21(29(20)11-10-28)14-24-22(30)17-6-4-5-7-19(17)32-3/h4-7,13,15H,8-12,14H2,1-3H3,(H,24,30)
• InChIKey: MSVZHKDTUMOSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-methoxy-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-({7-[(5-isobutyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.96311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.197416
• LogD (pH = 7.4): 1.197471
• Log P: 1.1974719
• Molar Refractivity: 123.9387 cm^3
• Polarizability: 45.480236 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 5
• H Acceptors: 8
• H Donor: 1
• Log P: 0.39
• LOG S: -5.61