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

• ChemBase ID: 393733
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H33N5O2/c1-5-14-30-21-9-7-6-8-19(21)16-27-11-10-22-25-26-23(28(22)13-12-27)20(15-17(2)3)24-18(4)29/h5-9,17,20H,1,10-16H2,2-4H3,(H,24,29)
• InChIKey: JZDPBWRAGOUJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC Traditional name: N-[3-methyl-1-(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• Synonyms: N-(1-{7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16155103
• LogD (pH = 7.4): 1.8651083
• Log P: 2.3367589
• Molar Refractivity: 120.376 cm^3
• Polarizability: 45.75674 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8