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

• ChemBase ID: 535745
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O4/c1-27-11-8-21-24-19-7-6-17(12-20(19)29-21)22(26)25-10-3-5-18(14-25)28-15-16-4-2-9-23-13-16/h2,4,6-7,9,12-13,18H,3,5,8,10-11,14-15H2,1H3
• InChIKey: UJZHOUQZUPYDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6690522
• LogD (pH = 7.4): 1.728378
• Log P: 1.7292035
• Molar Refractivity: 107.8988 cm^3
• Polarizability: 42.503933 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.95
• LOG S: -3.09
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6