N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 562128
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: C1(C(=O)N2CCC(Oc3cc(C(=O)NCCOC)ccc3)CC2)ON=C(C1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1ON=C(C1)C
• InChI: InChI=1S/C20H27N3O5/c1-14-12-18(28-22-14)20(25)23-9-6-16(7-10-23)27-17-5-3-4-15(13-17)19(24)21-8-11-26-2/h3-5,13,16,18H,6-12H2,1-2H3,(H,21,24)
• InChIKey: NBXMKLNGXKQXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-methoxyethyl)-3-({1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4369266
• LogD (pH = 7.4): 0.44189945
• Log P: 0.44196326
• Molar Refractivity: 103.0874 cm^3
• Polarizability: 39.70305 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.83
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7