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

• ChemBase ID: 675989
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1onc(c1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-11(2)8-14(19-16(24)10-13-9-12(3)22-25-13)17-21-20-15-4-5-18-6-7-23(15)17/h9,11,14,18H,4-8,10H2,1-3H3,(H,19,24)
• InChIKey: GBBIDOCWQNOIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.459275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.123189
• LogD (pH = 7.4): -1.6380341
• Log P: -0.09408432
• Molar Refractivity: 95.4757 cm^3
• Polarizability: 35.748882 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.85