N-(furan-2-ylmethyl)-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide

• ChemBase ID: 855146
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1c(nnn1CCC(=O)NCc1occc1)c1ccccc1
• Canonical SMILES: O=C(CCn1nnc(n1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C15H15N5O2/c21-14(16-11-13-7-4-10-22-13)8-9-20-18-15(17-19-20)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,16,21)
• InChIKey: BZACVDANOVYZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanamide
• Synonyms: N-(2-furylmethyl)-3-(5-phenyl-2H-tetrazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.128274
• LogD (pH = 7.4): 2.1282737
• Log P: 2.128274
• Molar Refractivity: 103.1426 cm^3
• Polarizability: 30.706034 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.22
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6