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

• ChemBase ID: 588378
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(CN(C(=O)c2cc3c(non3)cc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O3/c1-20(2)13-23(10-11-24(20)17-6-4-5-7-18(17)26-3)19(25)14-8-9-15-16(12-14)22-27-21-15/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: PKNIMBWZILBXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8987436
• LogD (pH = 7.4): 2.8989782
• Log P: 2.898981
• Molar Refractivity: 103.0754 cm^3
• Polarizability: 39.38152 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: 2.16
• LOG S: -3.72
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3