3-methoxy-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase ID: 834597
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O4/c1-25-18-7-4-10-23(13-18)21(24)20-12-19(27-22-20)14-26-17-9-8-15-5-2-3-6-16(15)11-17/h8-9,11-12,18H,2-7,10,13-14H2,1H3
• InChIKey: CUHVIHJMYGNMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC Traditional name: 3-methoxy-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine
• Synonyms: 3-methoxy-1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.37928
• LogD (pH = 7.4): 3.37928
• Log P: 3.37928
• Molar Refractivity: 102.69 cm^3
• Polarizability: 38.782166 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -4.57
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4