N-[2-(3-methoxyphenyl)ethyl]-3-phenyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 707887
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(OC)ccc2)cc(c1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c1-30-22-9-5-6-17(12-22)10-11-24-23(29)20-13-19(18-7-3-2-4-8-18)14-21(15-20)28-16-25-26-27-28/h2-9,12-16H,10-11H2,1H3,(H,24,29)
• InChIKey: VKCLTMQZSGATDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-3-phenyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-3-phenyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.5876746
• LogD (pH = 7.4): 3.5876749
• Log P: 3.5876749
• Molar Refractivity: 117.935 cm^3
• Polarizability: 45.245552 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.189665
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.29
• LOG S: -6.1
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6