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

• ChemBase ID: 833489
• Molecular Formular: C23H21ClN2O4
• Molecular Mass: 424.87684
• Monoisotopic Mass: 424.11898484
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)OC
• InChI: InChI=1S/C23H21ClN2O4/c1-28-17-3-4-21(29-2)20(12-17)23(27)26-13-18-10-15-9-16(24)11-19(22(15)30-18)14-5-7-25-8-6-14/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)
• InChIKey: RBTVUWZNHSLBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4644103
• LogD (pH = 7.4): 3.5089166
• Log P: 3.5095224
• Molar Refractivity: 114.2756 cm^3
• Polarizability: 45.168194 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -6.14
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4