N-(2-methylpropyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase ID: 700944
• Molecular Formular: C21H25N5O4
• Molecular Mass: 411.4543
• Monoisotopic Mass: 411.19065431
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCC(C)C)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H25N5O4/c1-13(2)11-22-21(27)15-8-14(9-16(10-15)26-12-23-24-25-26)17-6-7-18(28-3)20(30-5)19(17)29-4/h6-10,12-13H,11H2,1-5H3,(H,22,27)
• InChIKey: ISJULZRJMRYMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• Synonyms: N-isobutyl-2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141581
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.503501
• LogD (pH = 7.4): 2.5035012
• Log P: 2.5035012
• Molar Refractivity: 115.238 cm^3
• Polarizability: 44.359806 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.81
• LOG S: -5.23
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 4