ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate

• ChemBase ID: 735992
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: c12C(C(=O)N3CCN(C(=O)OCC)CC3)CCCCn1nnn2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C14H22N6O3/c1-2-23-14(22)19-9-7-18(8-10-19)13(21)11-5-3-4-6-20-12(11)15-16-17-20/h11H,2-10H2,1H3
• InChIKey: SWRAUTZSZITISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.01711809
• LogD (pH = 7.4): 0.017118132
• Log P: 0.017118132
• Molar Refractivity: 94.6734 cm^3
• Polarizability: 31.05308 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.2
• LOG S: -3.03
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3