N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 534111
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)ocnc1
• Canonical SMILES: CCN(C(=O)c1cnco1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-3-24(21(25)20-13-22-16-27-20)15-18-7-5-10-23(14-18)11-9-17-6-4-8-19(12-17)26-2/h4,6,8,12-13,16,18H,3,5,7,9-11,14-15H2,1-2H3
• InChIKey: JWXSVCZKTWZEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.190524
• LogD (pH = 7.4): 0.4966194
• Log P: 1.8743653
• Molar Refractivity: 106.2664 cm^3
• Polarizability: 40.400246 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.24
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8