N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 820637
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CCO
• InChI: InChI=1S/C20H26N2O4/c1-2-9-22(10-11-23)20(24)19-13-18(26-21-19)14-25-17-8-7-15-5-3-4-6-16(15)12-17/h7-8,12-13,23H,2-6,9-11,14H2,1H3
• InChIKey: PWDGKQQJTIMSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1499195
• LogD (pH = 7.4): 3.1499195
• Log P: 3.1499195
• Molar Refractivity: 100.0002 cm^3
• Polarizability: 37.595825 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.51
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 8