2-(2-methoxyethyl)-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 543474
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-28-15-12-22-25-20-11-8-17(16-21(20)29-22)23(27)26-14-5-3-7-19(26)10-9-18-6-2-4-13-24-18/h2,4,6,8,11,13,16,19H,3,5,7,9-10,12,14-15H2,1H3
• InChIKey: MSGUIMQCAIDEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7805414
• LogD (pH = 7.4): 2.8272614
• Log P: 2.8278935
• Molar Refractivity: 110.3885 cm^3
• Polarizability: 43.65303 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -4.49
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6