N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase ID: 683016
• Molecular Formular: C23H22ClNO5S
• Molecular Mass: 459.94248
• Monoisotopic Mass: 459.09072149
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C23H22ClNO5S/c1-27-19-5-4-17(21(28-2)22(19)29-3)23(26)25-11-16-9-15-8-14(13-6-7-31-12-13)10-18(24)20(15)30-16/h4-8,10,12,16H,9,11H2,1-3H3,(H,25,26)
• InChIKey: VAWKCHRJQKAGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3499656
• LogD (pH = 7.4): 4.3499656
• Log P: 4.3499656
• Molar Refractivity: 120.0015 cm^3
• Polarizability: 47.28462 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.72
• LOG S: -7.2
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4