N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 772024
• Molecular Formular: C10H14N6O2
• Molecular Mass: 250.25716
• Monoisotopic Mass: 250.11782372
• SMILES: n1nn(cn1)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCn1cnnn1
• InChI: InChI=1S/C10H14N6O2/c1-8(9-4-6-18-12-9)15(2)10(17)3-5-16-7-11-13-14-16/h4,6-8H,3,5H2,1-2H3
• InChIKey: BORMEMNHEWXYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-(1-isoxazol-3-ylethyl)-N-methyl-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55262834
• LogD (pH = 7.4): -0.5526281
• Log P: -0.5526281
• Molar Refractivity: 75.9605 cm^3
• Polarizability: 23.37205 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.26
• LOG S: -1.26
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5