N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

• ChemBase ID: 323774
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C27H22ClN3O2/c28-24-13-20(22-14-29-17-30-15-22)11-21-12-23(33-26(21)24)16-31-27(32)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,13-15,17,23,25H,12,16H2,(H,31,32)
• InChIKey: YSIKJBVENTYPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.7759824
• Log P: 4.775983
• Molar Refractivity: 128.8913 cm^3
• Polarizability: 50.9304 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.520378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.775958

供应商提供(Chembridge)

• Log P: 4.58
• LOG S: -6.56
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1