2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase ID: 364665
• Molecular Formular: C34H35N5O3S
• Molecular Mass: 593.7384
• Monoisotopic Mass: 593.24606101
• SMILES: n1c(oc(n1)CNC(=O)COc1c(cc(c2sccc2)cc1)CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C34H35N5O3S/c1-24-8-6-11-29(25(24)2)39-17-15-38(16-18-39)22-28-20-27(31-12-7-19-43-31)13-14-30(28)41-23-32(40)35-21-33-36-37-34(42-33)26-9-4-3-5-10-26/h3-14,19-20H,15-18,21-23H2,1-2H3,(H,35,40)
• InChIKey: XCMPCNIVPYAZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• Synonyms: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6516812
• LogD (pH = 7.4): 5.289822
• Log P: 5.644994
• Molar Refractivity: 182.4913 cm^3
• Polarizability: 66.5919 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.99
• LOG S: -7.75
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 10