N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 331828
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-16-14-26-17(2)23(28-16)18-8-9-22-19(12-18)13-21(30-22)15-27-24(29)25(10-11-25)20-6-4-3-5-7-20/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,27,29)
• InChIKey: DLSLMUQZDAQKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.267145
• LogD (pH = 7.4): 3.267178
• Log P: 3.2671785
• Molar Refractivity: 114.5232 cm^3
• Polarizability: 45.94365 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: 3.71
• LOG S: -6.59
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5