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

• ChemBase ID: 384764
• Molecular Formular: C23H21ClN2O3
• Molecular Mass: 408.87744
• Monoisotopic Mass: 408.12407022
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C23H21ClN2O3/c1-28-19-4-2-15(3-5-19)10-22(27)26-14-20-12-17-11-18(24)13-21(23(17)29-20)16-6-8-25-9-7-16/h2-9,11,13,20H,10,12,14H2,1H3,(H,26,27)
• InChIKey: BUAWYRAVPUDQDX-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-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.602247
• LogD (pH = 7.4): 3.6467535
• Log P: 3.6473591
• Molar Refractivity: 111.8638 cm^3
• Polarizability: 44.705257 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: 4.1
• LOG S: -6.08
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5