N-[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)ethyl]oxane-4-carboxamide

• ChemBase ID: 409326
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-3-14-32-21-7-5-4-6-20(21)17-28-11-8-22-26-27-23(29(22)13-12-28)18(2)25-24(30)19-9-15-31-16-10-19/h3-7,18-19H,1,8-17H2,2H3,(H,25,30)
• InChIKey: IZHOBFHKCRLLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[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)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[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)ethyl]oxane-4-carboxamide
• 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}ethyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67178196
• LogD (pH = 7.4): 1.0318438
• Log P: 1.5036544
• Molar Refractivity: 125.4531 cm^3
• Polarizability: 47.56967 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.03
• LOG S: -2.79
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8