5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 847172
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2cc3c(non3)cc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O3/c1-20(2)13-23(10-11-24(20)15-5-7-16(26-3)8-6-15)19(25)14-4-9-17-18(12-14)22-27-21-17/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: BKEQAFRDVQKOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.885228
• LogD (pH = 7.4): 2.8988054
• Log P: 2.898981
• Molar Refractivity: 103.0754 cm^3
• Polarizability: 39.37938 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3