N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 479659
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1coc2c1C(=O)CCC2)CCc1ccccn1
• InChI: InChI=1S/C23H24N4O3/c1-27(13-10-17-7-2-3-11-24-17)22-16(6-5-12-25-22)14-26-23(29)18-15-30-20-9-4-8-19(28)21(18)20/h2-3,5-7,11-12,15H,4,8-10,13-14H2,1H3,(H,26,29)
• InChIKey: GWBZYEQCYOBDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.553467 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.360135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3295168
• LogD (pH = 7.4): 2.26396
• Log P: 2.2943676
• Molar Refractivity: 114.6774 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -4.93