N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 540585
• Molecular Formular: C23H19N5O4
• Molecular Mass: 429.42806
• Monoisotopic Mass: 429.14370411
• SMILES: n1(nnnc1)c1cc(cc(C(=O)NCc2cc3c(OCO3)cc2)c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(cc(c1)n1cnnn1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19N5O4/c1-30-20-5-3-2-4-19(20)16-9-17(11-18(10-16)28-13-25-26-27-28)23(29)24-12-15-6-7-21-22(8-15)32-14-31-21/h2-11,13H,12,14H2,1H3,(H,24,29)
• InChIKey: UUVIUIZJVVZKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118557
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.922247
• LogD (pH = 7.4): 2.9222472
• Log P: 2.9222472
• Molar Refractivity: 118.9469 cm^3
• Polarizability: 45.850372 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.18
• LOG S: -5.37
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 5