2-{[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 506191
• Molecular Formular: C15H21NO6S
• Molecular Mass: 343.39534
• Monoisotopic Mass: 343.1089584
• SMILES: S1(=O)(=O)CC(N(Cc2c(C(=O)O)cc(cc2OC)OC)C)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C15H21NO6S/c1-16(10-4-5-23(19,20)9-10)8-13-12(15(17)18)6-11(21-2)7-14(13)22-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: OTGQCOZOKVNWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.8871005
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5172486
• LogD (pH = 7.4): -3.300569
• Log P: -2.4674988
• Molar Refractivity: 85.3343 cm^3
• Polarizability: 33.803276 Å^3
• Polar Surface Area: 93.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 0.74
• LOG S: -2.34
• Polar Surface Area: 93.14 Å^2