5-(3-methoxyphenoxymethyl)-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase ID: 483491
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H25N3O4/c1-25-16-6-4-7-17(11-16)26-14-18-12-19(21-27-18)20(24)23-10-9-22-8-3-2-5-15(22)13-23/h4,6-7,11-12,15H,2-3,5,8-10,13-14H2,1H3
• InChIKey: WDDCYUQDRKQOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-3-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• Synonyms: 2-({5-[(3-methoxyphenoxy)methyl]isoxazol-3-yl}carbonyl)octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3675868
• LogD (pH = 7.4): 1.8797314
• Log P: 2.1080184
• Molar Refractivity: 101.2786 cm^3
• Polarizability: 38.612823 Å^3
• Polar Surface Area: 68.04 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: 0.76
• LOG S: -2.56
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5