N-(2-{[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}ethyl)propanamide

• ChemBase ID: 628248
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCNC(=O)CC)cc1
• Canonical SMILES: CCC(=O)NCCNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C14H18N6O2/c1-3-12(21)15-8-9-16-14(22)11-6-4-10(5-7-11)13-17-19-20(2)18-13/h4-7H,3,8-9H2,1-2H3,(H,15,21)(H,16,22)
• InChIKey: UHTRJNLCXQVXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}ethyl)propanamide
• IUPAC Traditional name: N-(2-{[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]formamido}ethyl)propanamide
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)-N-[2-(propionylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9287898
• LogD (pH = 7.4): 0.9287899
• Log P: 0.92879
• Molar Refractivity: 104.6318 cm^3
• Polarizability: 30.711163 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -2.75
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6