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

• ChemBase ID: 607330
• Molecular Formular: C24H24ClNO5S
• Molecular Mass: 473.96906
• Monoisotopic Mass: 473.10637155
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccsc1
• InChI: InChI=1S/C24H24ClNO5S/c1-28-20-6-14(7-21(29-2)24(20)30-3)8-22(27)26-12-18-10-17-9-16(15-4-5-32-13-15)11-19(25)23(17)31-18/h4-7,9,11,13,18H,8,10,12H2,1-3H3,(H,26,27)
• InChIKey: VTWITXQHIRPBDP-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.330131
• LogD (pH = 7.4): 4.330131
• Log P: 4.330131
• Molar Refractivity: 124.0529 cm^3
• Polarizability: 49.330677 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.59
• LOG S: -7.01
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5