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

• ChemBase ID: 627915
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N5O3/c21-15(11-3-1-2-6-20-14(11)17-18-19-20)16-8-10-4-5-12-13(7-10)23-9-22-12/h4-5,7,11H,1-3,6,8-9H2,(H,16,21)
• InChIKey: XOBJFXITYQWZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0910356
• LogD (pH = 7.4): 1.0910356
• Log P: 1.0910356
• Molar Refractivity: 93.4627 cm^3
• Polarizability: 30.826645 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -2.94
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 3