N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 520901
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: COCC(N(C(=O)c1oc2c(c1C)ccc(c2)C)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-8-9-15-14(2)19(25-18(15)11-13)20(23)22(3)17(12-24-4)16-7-5-6-10-21-16/h5-11,17H,12H2,1-4H3
• InChIKey: MCPQZLNUXSLNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.118114
• LogD (pH = 7.4): 3.1303012
• Log P: 3.1304588
• Molar Refractivity: 96.4531 cm^3
• Polarizability: 37.823982 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -1.95
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5