N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 375480
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-16-14-26-17(2)22(28-16)21-10-6-7-18-13-20(30-23(18)21)15-27-24(29)25(11-12-25)19-8-4-3-5-9-19/h3-10,14,20H,11-13,15H2,1-2H3,(H,27,29)
• InChIKey: VDFMABZKTNSGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2671611
• LogD (pH = 7.4): 3.2671783
• Log P: 3.2671785
• Molar Refractivity: 114.5232 cm^3
• Polarizability: 45.950188 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: -5.63
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5