5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 316098
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1(c2ncc(CC3Cc4c(OCC3)cccc4)cc2)cnnc1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)Cc1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H18N4O/c1-2-4-17-16(3-1)10-14(7-8-23-17)9-15-5-6-18(19-11-15)22-12-20-21-13-22/h1-6,11-14H,7-10H2
• InChIKey: MFMNRQVGDIUEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.766229
• LogD (pH = 7.4): 2.7891889
• Log P: 2.78949
• Molar Refractivity: 100.5986 cm^3
• Polarizability: 33.558285 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.88
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3