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

• ChemBase ID: 435468
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCSCC2)cc(c2c(c(OC)ccc2)OC)c1
• Canonical SMILES: COc1cccc(c1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H21N5O3S/c1-27-18-5-3-4-17(19(18)28-2)14-10-15(20(26)24-6-8-29-9-7-24)12-16(11-14)25-13-21-22-23-25/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: YHRAMULTVKAIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.001704
• LogD (pH = 7.4): 2.0017042
• Log P: 2.0017042
• Molar Refractivity: 115.2874 cm^3
• Polarizability: 44.174225 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: 1.66
• LOG S: -3.94
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3