N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 434062
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n12c(nnc1cccc2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C18H18N4O2/c23-18(14-8-10-24-15-6-2-1-5-13(15)11-14)19-12-17-21-20-16-7-3-4-9-22(16)17/h1-7,9,14H,8,10-12H2,(H,19,23)
• InChIKey: IUYQDTXGDGRBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0074548
• LogD (pH = 7.4): 1.0075676
• Log P: 1.0075699
• Molar Refractivity: 92.0258 cm^3
• Polarizability: 34.206936 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.41
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3