N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-ethylmorpholine-4-carboxamide

• ChemBase ID: 418822
• Molecular Formular: C12H22N6O2
• Molecular Mass: 282.34208
• Monoisotopic Mass: 282.18042397
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(OCC1)CC
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCOC(C1)CC
• InChI: InChI=1S/C12H22N6O2/c1-3-5-6-18-11(14-15-16-18)13-12(19)17-7-8-20-10(4-2)9-17/h10H,3-9H2,1-2H3,(H,13,14,16,19)
• InChIKey: VHBXORRCLRGTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-ethylmorpholine-4-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-2-ethylmorpholine-4-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-2-ethylmorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4327404
• LogD (pH = 7.4): 1.4147935
• Log P: 1.4329747
• Molar Refractivity: 88.2319 cm^3
• Polarizability: 27.969604 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -2.93
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5