3-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 560610
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C24H28N2O3/c1-3-5-18-7-8-22-21(14-18)17(2)23(29-22)24(27)26(16-20-6-4-13-28-20)15-19-9-11-25-12-10-19/h7-12,14,20H,3-6,13,15-16H2,1-2H3
• InChIKey: SCJRWNWUOOHICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-methyl-5-propyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0821323
• LogD (pH = 7.4): 4.190113
• Log P: 4.1917324
• Molar Refractivity: 113.6432 cm^3
• Polarizability: 44.46519 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -5.16
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5