N-(4-methoxy-3-propanamidophenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 555957
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(NC(=O)CC)c(cc2)OC)CC1
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H21N3O5S/c1-3-14(19)17-12-10-11(4-5-13(12)23-2)16-15(20)18-6-8-24(21,22)9-7-18/h4-5,10H,3,6-9H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: ZEDXPAYWTPHVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-3-propanamidophenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(4-methoxy-3-propanamidophenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[4-methoxy-3-(propionylamino)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.312646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23430553
• LogD (pH = 7.4): -0.23431051
• Log P: -0.23430547
• Molar Refractivity: 90.946 cm^3
• Polarizability: 34.668198 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -2.5
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4