3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 339983
• Molecular Formular: C13H24N6O2
• Molecular Mass: 296.36866
• Monoisotopic Mass: 296.19607404
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(CC1OCCCC1)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C13H24N6O2/c1-3-4-8-19-12(15-16-17-19)14-13(20)18(2)10-11-7-5-6-9-21-11/h11H,3-10H2,1-2H3,(H,14,15,17,20)
• InChIKey: AHQGEZFYDCPYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• Synonyms: N'-(1-butyl-1H-tetrazol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.757276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5753073
• LogD (pH = 7.4): 1.557815
• Log P: 1.5755354
• Molar Refractivity: 93.0703 cm^3
• Polarizability: 29.796461 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.22
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6