2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 348843
• Molecular Formular: C23H21ClN2O3
• Molecular Mass: 408.87744
• Monoisotopic Mass: 408.12407022
• SMILES: c12c(OC(C2)CNC(=O)C(Oc2cc(Cl)ccc2)C)ccc(c1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)NCC1Oc2c(C1)cc(cc2)c1cccnc1)C
• InChI: InChI=1S/C23H21ClN2O3/c1-15(28-20-6-2-5-19(24)12-20)23(27)26-14-21-11-18-10-16(7-8-22(18)29-21)17-4-3-9-25-13-17/h2-10,12-13,15,21H,11,14H2,1H3,(H,26,27)
• InChIKey: BJDDWJJEDYVYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 2-(3-chlorophenoxy)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 2-(3-chlorophenoxy)-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2359295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9944024
• LogD (pH = 7.4): 4.0555053
• Log P: 4.0563583
• Molar Refractivity: 111.1347 cm^3
• Polarizability: 44.710735 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -5.82
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6