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

• ChemBase ID: 716430
• Molecular Formular: C16H23N7O3
• Molecular Mass: 361.39892
• Monoisotopic Mass: 361.18623763
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C(=O)Nc1noc(c1)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C16H23N7O3/c1-9(2)13(14-21-20-12-4-5-17-6-7-23(12)14)19-16(25)15(24)18-11-8-10(3)26-22-11/h8-9,13,17H,4-7H2,1-3H3,(H,19,25)(H,18,22,24)
• InChIKey: AEOCXQUJJFKJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234725
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1871083
• LogD (pH = 7.4): -1.7018745
• Log P: -0.38801295
• Molar Refractivity: 97.1422 cm^3
• Polarizability: 35.19682 Å^3
• Polar Surface Area: 126.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.93
• LOG S: -2.35
• Polar Surface Area: 126.97 Å^2
• Rotatable Bonds: 5