methyl 2-(5-chloro-2-methoxyphenyl)-1H-1,3-benzodiazole-6-carboxylate

• ChemBase ID: 495675
• Molecular Formular: C16H13ClN2O3
• Molecular Mass: 316.73902
• Monoisotopic Mass: 316.06146997
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H13ClN2O3/c1-21-14-6-4-10(17)8-11(14)15-18-12-5-3-9(16(20)22-2)7-13(12)19-15/h3-8H,1-2H3,(H,18,19)
• InChIKey: RJXOXVKGTDTSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-chloro-2-methoxyphenyl)-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-(5-chloro-2-methoxyphenyl)-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 2-(5-chloro-2-methoxyphenyl)-1H-benzimidazole-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7049608
• LogD (pH = 7.4): 3.729111
• Log P: 3.7341247
• Molar Refractivity: 93.3634 cm^3
• Polarizability: 33.7136 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.94
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4