1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]azepane

• ChemBase ID: 389640
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCCCCC2)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H27N5O4/c1-30-20-9-8-19(21(31-2)22(20)32-3)16-12-17(14-18(13-16)28-15-24-25-26-28)23(29)27-10-6-4-5-7-11-27/h8-9,12-15H,4-7,10-11H2,1-3H3
• InChIKey: PSJUEOQBSQCJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]azepane
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]azepane
• Synonyms: 1-{[2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7778087
• LogD (pH = 7.4): 2.777809
• Log P: 2.777809
• Molar Refractivity: 123.1335 cm^3
• Polarizability: 47.31374 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.49
• LOG S: -4.05
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 3