N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 469057
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N5O3/c22-16(12-3-1-2-8-21-15(12)18-19-20-21)17-7-6-11-4-5-13-14(9-11)24-10-23-13/h4-5,9,12H,1-3,6-8,10H2,(H,17,22)
• InChIKey: WFLZPFCKXOBUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3796968
• LogD (pH = 7.4): 1.3796968
• Log P: 1.3796968
• Molar Refractivity: 98.2177 cm^3
• Polarizability: 32.656853 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.01
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4