N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 521311
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)onc(c1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1onc(c1)C)CC(C)C
• InChI: InChI=1S/C23H33N3O3/c1-17(2)14-26(23(27)22-13-18(3)24-29-22)15-19-9-11-25(12-10-19)16-20-7-5-6-8-21(20)28-4/h5-8,13,17,19H,9-12,14-16H2,1-4H3
• InChIKey: WNURXDXKZHYKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-3-methylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1919615
• LogD (pH = 7.4): 1.9567136
• Log P: 2.9856668
• Molar Refractivity: 115.9299 cm^3
• Polarizability: 44.07916 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: 2.18
• LOG S: -3.97
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8