2-[3-(2,3-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 724076
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: N1(C(=O)c2cc(c3c(c(OC)ccc3)OC)cc(n3nnnc3)c2)C2CC(C1)CC2
• Canonical SMILES: COc1cccc(c1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H23N5O3/c1-29-20-5-3-4-19(21(20)30-2)15-9-16(11-18(10-15)27-13-23-24-25-27)22(28)26-12-14-6-7-17(26)8-14/h3-5,9-11,13-14,17H,6-8,12H2,1-2H3
• InChIKey: JXIIEFYRWMKSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,3-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-[3-(2,3-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-{[2',3'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4421184
• LogD (pH = 7.4): 2.4421186
• Log P: 2.4421186
• Molar Refractivity: 114.4795 cm^3
• Polarizability: 44.065346 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.71
• LOG S: -4.23
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3