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

• ChemBase ID: 315762
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)NCc2c(c(OC)ccc2)OC)cc(c1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N5O3/c1-16-7-9-17(10-8-16)19-11-20(13-21(12-19)29-15-26-27-28-29)24(30)25-14-18-5-4-6-22(31-2)23(18)32-3/h4-13,15H,14H2,1-3H3,(H,25,30)
• InChIKey: DMLOTRADVDEERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090987
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6547637
• LogD (pH = 7.4): 3.654764
• Log P: 3.654764
• Molar Refractivity: 124.6844 cm^3
• Polarizability: 47.66988 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.4
• LOG S: -5.93
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5