N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase ID: 688399
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(NC(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CCc1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C20H24N6O2/c1-14-19(15(2)28-24-14)21-20(27)25-11-10-18-23-22-17(26(18)13-12-25)9-8-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H,21,27)
• InChIKey: BXOYBIAKONZLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.710563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4295468
• LogD (pH = 7.4): 1.429886
• Log P: 1.4300946
• Molar Refractivity: 109.0756 cm^3
• Polarizability: 39.334217 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4