3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 408032
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: n1(nnnc1)c1cc(C(=O)NC2c3c(CCC2)cccc3)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(cc(c1)n1cnnn1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C26H25N5O3/c1-33-24-11-10-18(15-25(24)34-2)19-12-20(14-21(13-19)31-16-27-29-30-31)26(32)28-23-9-5-7-17-6-3-4-8-22(17)23/h3-4,6,8,10-16,23H,5,7,9H2,1-2H3,(H,28,32)
• InChIKey: BDQVLDCXKQHQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 3',4'-dimethoxy-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.258965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.130135
• LogD (pH = 7.4): 4.1301355
• Log P: 4.1301355
• Molar Refractivity: 131.825 cm^3
• Polarizability: 50.624283 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.88
• LOG S: -6.35
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4