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

• ChemBase ID: 840024
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c1(noc(c1)CCC)C(=O)N1CCc2n(c(nn2)CCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N6O3/c1-3-4-18-15-19(27-32-18)23(31)28-12-10-21-26-25-20(29(21)14-13-28)9-11-24-22(30)17-7-5-16(2)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,24,30)
• InChIKey: GCMJWBQBQQKLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8184755
• LogD (pH = 7.4): 1.8185571
• Log P: 1.8185581
• Molar Refractivity: 122.6675 cm^3
• Polarizability: 44.69386 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.11
• LOG S: -6.41
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 5