methyl 4-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 601216
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H24N2O5S/c1-4-10-22(17-9-11-28(24,25)13-17)12-18-14(2)27-19(21-18)15-5-7-16(8-6-15)20(23)26-3/h4-8,17H,1,9-13H2,2-3H3
• InChIKey: YHAKVINYUUGHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4868988
• LogD (pH = 7.4): 1.6741521
• Log P: 1.6771479
• Molar Refractivity: 116.7782 cm^3
• Polarizability: 42.24987 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.61
• LOG S: -2.36
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7