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

• ChemBase ID: 466098
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2c(ccc(c2)OC)OC)C)cccc1
• Canonical SMILES: COc1ccc(c(c1)C(NC(=O)c1ccccc1c1[nH]nnn1)C)OC
• InChI: InChI=1S/C18H19N5O3/c1-11(15-10-12(25-2)8-9-16(15)26-3)19-18(24)14-7-5-4-6-13(14)17-20-22-23-21-17/h4-11H,1-3H3,(H,19,24)(H,20,21,22,23)
• InChIKey: DHAWWGCIWJDLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96484846
• LogD (pH = 7.4): 0.551372
• Log P: 2.153828
• Molar Refractivity: 109.3531 cm^3
• Polarizability: 36.82486 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -3.53
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 6