2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-7-carboxamide

• ChemBase ID: 656109
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c12c(C(=O)NCc3c4c(cnc3C)CNCC4)cccc2cc(o1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N3O2/c1-12-8-14-4-3-5-17(19(14)25-12)20(24)23-11-18-13(2)22-10-15-9-21-7-6-16(15)18/h3-5,8,10,21H,6-7,9,11H2,1-2H3,(H,23,24)
• InChIKey: XTJCXUUOQUNWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-7-carboxamide
• Synonyms: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.386188
• LogD (pH = 7.4): 0.14605446
• Log P: 1.6426551
• Molar Refractivity: 97.6287 cm^3
• Polarizability: 37.848965 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.06
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3