methyl 4-[5-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 708050
• Molecular Formular: C20H18ClN5O3
• Molecular Mass: 411.84162
• Monoisotopic Mass: 411.10981714
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H18ClN5O3/c1-26(10-17-22-15-8-7-14(21)9-16(15)23-17)11-18-24-19(25-29-18)12-3-5-13(6-4-12)20(27)28-2/h3-9H,10-11H2,1-2H3,(H,22,23)
• InChIKey: QNTZMBYGNLRIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-(5-{[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.724138
• LogD (pH = 7.4): 4.078694
• Log P: 4.085711
• Molar Refractivity: 119.6351 cm^3
• Polarizability: 42.968315 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.38
• LOG S: -4.46
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6