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

• ChemBase ID: 316564
• Molecular Formular: C25H25N5O4
• Molecular Mass: 459.4971
• Monoisotopic Mass: 459.19065431
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(c(cc2)OC)OC)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H25N5O4/c1-32-22-7-5-18(6-8-22)19-13-20(15-21(14-19)30-16-27-28-29-30)25(31)26-11-10-17-4-9-23(33-2)24(12-17)34-3/h4-9,12-16H,10-11H2,1-3H3,(H,26,31)
• InChIKey: YANPFZLOGZCKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197866
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2723322
• LogD (pH = 7.4): 3.2723324
• Log P: 3.2723324
• Molar Refractivity: 130.8614 cm^3
• Polarizability: 50.261242 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.96
• LOG S: -5.9
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6