N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 369625
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)CC#C)c1c(OC)cccc1
• Canonical SMILES: C#CCN(C(=O)CCc1onc(n1)c1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C20H19N3O4/c1-3-12-23(14-15-7-6-13-26-15)19(24)11-10-18-21-20(22-27-18)16-8-4-5-9-17(16)25-2/h1,4-9,13H,10-12,14H2,2H3
• InChIKey: ZKRJFBBNGFSODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide
• Synonyms: N-(2-furylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-yn-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6590214
• LogD (pH = 7.4): 2.6590214
• Log P: 2.6590214
• Molar Refractivity: 110.0817 cm^3
• Polarizability: 37.7176 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.18
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 9