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

• ChemBase ID: 314963
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C19H19ClN2O2/c20-15-8-14-9-16(11-22-18(23)7-12-1-2-12)24-19(14)17(10-15)13-3-5-21-6-4-13/h3-6,8,10,12,16H,1-2,7,9,11H2,(H,22,23)
• InChIKey: KOMBDQVRDQUGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.893976
• LogD (pH = 7.4): 2.9384825
• Log P: 2.9390883
• Molar Refractivity: 92.653 cm^3
• Polarizability: 37.390022 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -5.4
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5