2-(2-methoxyethyl)-6-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 560583
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H23N3O4/c1-28-11-8-20-24-18-7-6-15(12-19(18)29-20)22(27)25-10-3-5-17(14-25)21(26)16-4-2-9-23-13-16/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14H2,1H3
• InChIKey: COGVGLWLXCSCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: (1-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843918
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5618643
• LogD (pH = 7.4): 1.5693027
• Log P: 1.5693985
• Molar Refractivity: 107.0765 cm^3
• Polarizability: 41.873226 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -2.96
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 5