N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 590366
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n12c(nnc1CCC2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H20N4O2/c22-17(18-11-16-20-19-15-6-3-8-21(15)16)13-7-9-23-14-5-2-1-4-12(14)10-13/h1-2,4-5,13H,3,6-11H2,(H,18,22)
• InChIKey: FSTPTQDXPZSVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67616594
• LogD (pH = 7.4): 0.6765346
• Log P: 0.67654
• Molar Refractivity: 87.3349 cm^3
• Polarizability: 32.713905 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: 0.76
• LOG S: -2.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3