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

• ChemBase ID: 526305
• Molecular Formular: C23H22ClNO5S
• Molecular Mass: 459.94248
• Monoisotopic Mass: 459.09072149
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccsc1
• InChI: InChI=1S/C23H22ClNO5S/c1-27-19-9-16(10-20(28-2)22(19)29-3)23(26)25-11-17-7-15-6-14(13-4-5-31-12-13)8-18(24)21(15)30-17/h4-6,8-10,12,17H,7,11H2,1-3H3,(H,25,26)
• InChIKey: YIBYMMNYXUQNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332698
• 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: 47.282593 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: 4.79
• LOG S: -7.05
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4