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

• ChemBase ID: 318571
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)c1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C27H23N3O2/c1-18-5-2-6-19(11-18)20-7-3-9-22(12-20)27(31)30-16-24-13-21-8-4-10-25(26(21)32-24)23-14-28-17-29-15-23/h2-12,14-15,17,24H,13,16H2,1H3,(H,30,31)
• InChIKey: RZLIDOPBOMCANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.675612
• LogD (pH = 7.4): 4.6756287
• Log P: 4.675629
• Molar Refractivity: 125.543 cm^3
• Polarizability: 50.18892 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.85
• LOG S: -7.33
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5