N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(2-methoxyphenyl)benzamide

• ChemBase ID: 517171
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(c3c(OC)cccc3)ccc2)CC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H21NO4S/c1-24-18-8-3-2-7-17(18)15-5-4-6-16(11-15)19(21)20-12-14-9-10-25(22,23)13-14/h2-8,11,14H,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: RZADJTJNEQLMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(2-methoxyphenyl)benzamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2'-methoxybiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4347482
• LogD (pH = 7.4): 1.4347484
• Log P: 1.4347484
• Molar Refractivity: 97.5807 cm^3
• Polarizability: 39.272915 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.23
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5