7-chloro-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 477297
• Molecular Formular: C16H18ClNO4S
• Molecular Mass: 355.83642
• Monoisotopic Mass: 355.06450674
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18ClNO4S/c1-9-5-12-10(2)14(22-15(12)13(17)6-9)16(19)18-7-11-3-4-23(20,21)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: ALKDGWGAPSOPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6552063
• LogD (pH = 7.4): 1.6552063
• Log P: 1.6552063
• Molar Refractivity: 89.5871 cm^3
• Polarizability: 35.66976 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -4.98
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3