N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 639390
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N8O2/c1-2-18-20-15(22-28-18)9-19-17(27)12-26-16(21-23-24-26)11-25-8-7-13-5-3-4-6-14(13)10-25/h3-6H,2,7-12H2,1H3,(H,19,27)
• InChIKey: BEIXSYZMPAAENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.102608
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.65192956
• LogD (pH = 7.4): 1.0072565
• Log P: 1.014336
• Molar Refractivity: 115.937 cm^3
• Polarizability: 38.183613 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.85
• LOG S: -2.71
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 7