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

• ChemBase ID: 526425
• Molecular Formular: C16H26N8O3
• Molecular Mass: 378.42944
• Monoisotopic Mass: 378.21278673
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H26N8O3/c1-12(2)16-17-13(19-27-16)4-5-22(3)15(25)11-24-14(18-20-21-24)10-23-6-8-26-9-7-23/h12H,4-11H2,1-3H3
• InChIKey: ZYJNYILRMJDNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.08790482
• LogD (pH = 7.4): -0.073146425
• Log P: -0.07295498
• Molar Refractivity: 111.2599 cm^3
• Polarizability: 36.805885 Å^3
• Polar Surface Area: 115.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: -0.85
• LOG S: -2.54
• Polar Surface Area: 115.3 Å^2
• Rotatable Bonds: 8