3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 690450
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(CC1CCCO1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O4/c1-3-16-13-19(26-21-16)20(23)22(14-18-5-4-12-25-18)11-10-15-6-8-17(24-2)9-7-15/h6-9,13,18H,3-5,10-12,14H2,1-2H3
• InChIKey: VJEWECMYKKIBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.661742
• LogD (pH = 7.4): 2.661743
• Log P: 2.661743
• Molar Refractivity: 99.5532 cm^3
• Polarizability: 37.743305 Å^3
• Polar Surface Area: 64.8 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: 1.2
• LOG S: -2.84
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8