N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 575151
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(CN1CCCCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,14-22-6-4-3-5-7-22)19-17(23)16-12-15(25-20-16)13-21-8-10-24-11-9-21/h12H,3-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: MDAIISWKDQGAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,1-dimethyl-2-piperidin-1-ylethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0457954
• LogD (pH = 7.4): -0.13492075
• Log P: 1.0070177
• Molar Refractivity: 97.8159 cm^3
• Polarizability: 37.245388 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -2.42
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6