N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 500876
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2Oc3c(C2)cccc3)cccn1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C22H27N3O2/c1-25(18-10-3-2-4-11-18)21-17(9-7-13-23-21)15-24-22(26)20-14-16-8-5-6-12-19(16)27-20/h5-9,12-13,18,20H,2-4,10-11,14-15H2,1H3,(H,24,26)
• InChIKey: LQNFUWCKTNIDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2726955
• LogD (pH = 7.4): 3.946294
• Log P: 3.9707086
• Molar Refractivity: 106.5916 cm^3
• Polarizability: 40.841187 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5