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

• ChemBase ID: 585950
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H22N8O2/c27-17(13-26-16(21-23-24-26)12-25-8-4-5-9-25)19-11-18-20-15(22-28-18)10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,27)
• InChIKey: SLPJEKOWYNIADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.102181
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.107511595
• LogD (pH = 7.4): 0.7527084
• Log P: 0.7888287
• Molar Refractivity: 115.6508 cm^3
• Polarizability: 38.258297 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.63
• LOG S: -2.53
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 8