N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide

• ChemBase ID: 605676
• Molecular Formular: C20H25N3O5S
• Molecular Mass: 419.4946
• Monoisotopic Mass: 419.15149192
• SMILES: S1(=O)(=O)CC(N(C(=O)CCCc2nc(no2)c2cc(OC)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)CCCc1onc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O5S/c1-3-11-23(16-10-12-29(25,26)14-16)19(24)9-5-8-18-21-20(22-28-18)15-6-4-7-17(13-15)27-2/h3-4,6-7,13,16H,1,5,8-12,14H2,2H3
• InChIKey: NFDBWMBSNKBAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6324984
• LogD (pH = 7.4): 1.6324987
• Log P: 1.6324987
• Molar Refractivity: 119.8127 cm^3
• Polarizability: 42.94825 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.86
• LOG S: -2.99
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 9