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

• ChemBase ID: 563579
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12C(C(=O)N(CCn3ccc4c3cccc4)C)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N6O/c1-22(12-13-23-11-9-14-6-2-3-8-16(14)23)18(25)15-7-4-5-10-24-17(15)19-20-21-24/h2-3,6,8-9,11,15H,4-5,7,10,12-13H2,1H3
• InChIKey: QENMVWITKOFGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.091164
• LogD (pH = 7.4): 2.091164
• Log P: 2.091164
• Molar Refractivity: 108.0521 cm^3
• Polarizability: 37.156734 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.71
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4