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

• ChemBase ID: 618920
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1nnc(o1)C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N8O2/c1-12(18-22-20-13(2)28-18)19-17(27)11-26-16(21-23-24-26)10-25-8-7-14-5-3-4-6-15(14)9-25/h3-6,12H,7-11H2,1-2H3,(H,19,27)
• InChIKey: BLGWEIPTNKMULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775238
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8650958
• LogD (pH = 7.4): -0.50982577
• Log P: -0.5027384
• Molar Refractivity: 115.9298 cm^3
• Polarizability: 38.183678 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.66
• LOG S: -2.55
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 6