N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 576222
• Molecular Formular: C17H22N8O3
• Molecular Mass: 386.40838
• Monoisotopic Mass: 386.1814866
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc2c(non2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)non2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22N8O3/c26-17(18-11-13-3-4-14-15(10-13)21-28-20-14)2-1-5-25-16(19-22-23-25)12-24-6-8-27-9-7-24/h3-4,10H,1-2,5-9,11-12H2,(H,18,26)
• InChIKey: BYQZYWIMIDVTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920249
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.4045975
• LogD (pH = 7.4): -0.35698116
• Log P: -0.356339
• Molar Refractivity: 113.4261 cm^3
• Polarizability: 38.806366 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -0.41
• LOG S: -2.98
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 8