N-methyl-1,1-dioxo-N-[(4-phenoxyphenyl)methyl]-1λ6-thiane-4-carboxamide

• ChemBase ID: 750576
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H23NO4S/c1-21(20(22)17-11-13-26(23,24)14-12-17)15-16-7-9-19(10-8-16)25-18-5-3-2-4-6-18/h2-10,17H,11-15H2,1H3
• InChIKey: XZRKTVCPBHRLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,1-dioxo-N-[(4-phenoxyphenyl)methyl]-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-methyl-1,1-dioxo-N-[(4-phenoxyphenyl)methyl]-1λ^6-thiane-4-carboxamide
• Synonyms: N-methyl-N-(4-phenoxybenzyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.941687
• LogD (pH = 7.4): 1.9416871
• Log P: 1.9416871
• Molar Refractivity: 101.2179 cm^3
• Polarizability: 40.04026 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.84
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5