4-(5-methylfuran-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]benzamide

• ChemBase ID: 727778
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1n[nH]c(n1)CCCNC(=O)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-11-4-9-14(23-11)12-5-7-13(8-6-12)16(22)17-10-2-3-15-18-20-21-19-15/h4-9H,2-3,10H2,1H3,(H,17,22)(H,18,19,20,21)
• InChIKey: XXCKJZKBOBZIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]benzamide
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]benzamide
• Synonyms: 4-(5-methyl-2-furyl)-N-[3-(1H-tetrazol-5-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5479018
• LogD (pH = 7.4): -0.059286594
• Log P: 1.5336988
• Molar Refractivity: 88.3645 cm^3
• Polarizability: 32.926243 Å^3
• Polar Surface Area: 96.7 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: 1.64
• LOG S: -2.87
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6