N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 487359
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H26N2O5S/c1-2-10-24(18-9-11-30(26,27)15-18)22(25)21-13-20(29-23-21)14-28-19-8-7-16-5-3-4-6-17(16)12-19/h2,7-8,12-13,18H,1,3-6,9-11,14-15H2
• InChIKey: OXGWNASUXDOCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4720247
• LogD (pH = 7.4): 2.4720247
• Log P: 2.4720247
• Molar Refractivity: 114.149 cm^3
• Polarizability: 43.89224 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -4.1
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7