N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 747752
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C26H26N4O2/c1-16-12-17(2)30-26(29-16)22-8-5-6-18-13-20(32-25(18)22)15-28-24(31)11-10-19-14-27-23-9-4-3-7-21(19)23/h3-9,12,14,20,27H,10-11,13,15H2,1-2H3,(H,28,31)
• InChIKey: SQHDYBOUCHSLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1191726
• LogD (pH = 7.4): 4.1199346
• Log P: 4.1199446
• Molar Refractivity: 134.5624 cm^3
• Polarizability: 49.376377 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.03
• LOG S: -6.47
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6