N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 687334
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(18-22-21-17-8-2-1-5-10-23(17)18)20-13-14-9-11-25-16-7-4-3-6-15(16)12-14/h3-4,6-7,14H,1-2,5,8-13H2,(H,20,24)
• InChIKey: GHZSDNGJLOBDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0004663
• LogD (pH = 7.4): 2.0005357
• Log P: 2.000538
• Molar Refractivity: 97.2878 cm^3
• Polarizability: 36.189495 Å^3
• Polar Surface Area: 69.04 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: 2.85
• LOG S: -4.12
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3