N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 847594
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c(cc(o1)CNC(=O)CCC1N(C)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C20H27N3O3/c1-23-11-4-3-7-16(23)9-10-20(24)21-14-18-13-19(22-26-18)15-6-5-8-17(12-15)25-2/h5-6,8,12-13,16H,3-4,7,9-11,14H2,1-2H3,(H,21,24)
• InChIKey: RKCDUWIGJKRRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.896759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98258466
• LogD (pH = 7.4): 0.29457775
• Log P: 2.4051175
• Molar Refractivity: 101.2177 cm^3
• Polarizability: 40.199368 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.94
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7