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

• ChemBase ID: 584566
• Molecular Formular: C21H23N5O4S
• Molecular Mass: 441.50342
• Monoisotopic Mass: 441.14707524
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCSCC2)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H23N5O4S/c1-28-18-5-4-17(19(29-2)20(18)30-3)14-10-15(21(27)25-6-8-31-9-7-25)12-16(11-14)26-13-22-23-24-26/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: PDDBMKIWDGAOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8440328
• LogD (pH = 7.4): 1.8440329
• Log P: 1.8440329
• Molar Refractivity: 121.7506 cm^3
• Polarizability: 46.698997 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: 1.63
• LOG S: -3.83
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 3