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

• ChemBase ID: 717168
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(c(cc2)OC)OC)cc(c1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C24H23N5O3/c1-31-22-9-8-17(12-23(22)32-2)10-11-25-24(30)20-13-19(18-6-4-3-5-7-18)14-21(15-20)29-16-26-27-28-29/h3-9,12-16H,10-11H2,1-2H3,(H,25,30)
• InChIKey: ISAZLDFDRDCXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4300034
• LogD (pH = 7.4): 3.4300036
• Log P: 3.4300036
• Molar Refractivity: 124.3982 cm^3
• Polarizability: 47.751125 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.03
• LOG S: -6.05
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6