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

• ChemBase ID: 384560
• Molecular Formular: C25H21N5O3S
• Molecular Mass: 471.53094
• Monoisotopic Mass: 471.13651056
• SMILES: n1(nnnc1)c1cc(c2csc3c2cccc3)cc(C(=O)NCc2c(c(OC)ccc2)OC)c1
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)c1cc(cc(c1)c1csc2c1cccc2)n1cnnn1
• InChI: InChI=1S/C25H21N5O3S/c1-32-22-8-5-6-16(24(22)33-2)13-26-25(31)18-10-17(11-19(12-18)30-15-27-28-29-30)21-14-34-23-9-4-3-7-20(21)23/h3-12,14-15H,13H2,1-2H3,(H,26,31)
• InChIKey: XTJHQNKGNCORPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.017367
• LogD (pH = 7.4): 4.0173674
• Log P: 4.0173674
• Molar Refractivity: 132.9833 cm^3
• Polarizability: 52.077057 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: 4.93
• LOG S: -6.71
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5