N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide

• ChemBase ID: 817749
• Molecular Formular: C22H19ClN2O6S
• Molecular Mass: 474.91406
• Monoisotopic Mass: 474.06523502
• SMILES: N1C(=O)S/C(=C\C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)/C1=O
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)/C=C/1\SC(=O)NC1=O)OC
• InChI: InChI=1S/C22H19ClN2O6S/c1-29-13-3-4-17(30-2)15(8-13)11-5-12-6-14(31-20(12)16(23)7-11)10-24-19(26)9-18-21(27)25-22(28)32-18/h3-5,7-9,14H,6,10H2,1-2H3,(H,24,26)(H,25,27,28)/b18-9-
• InChIKey: AMPHUQWQJKUCRA-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• Synonyms: (2Z)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8834496
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7675524
• LogD (pH = 7.4): 2.6475832
• Log P: 2.7693245
• Molar Refractivity: 120.8864 cm^3
• Polarizability: 47.55698 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.06
• LOG S: -5.97
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 4