6-{4-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 780322
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(c3ncc(C#N)cc3)CC1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H21N5O3/c1-28-11-6-20-24-17-4-3-16(12-18(17)29-20)21(27)26-9-7-25(8-10-26)19-5-2-15(13-22)14-23-19/h2-5,12,14H,6-11H2,1H3
• InChIKey: GBJPKFRBXSSZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-(4-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}piperazin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7744924
• LogD (pH = 7.4): 1.7749293
• Log P: 1.7749349
• Molar Refractivity: 107.6152 cm^3
• Polarizability: 41.113277 Å^3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -2.79
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 5