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

• ChemBase ID: 381146
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N3O3/c1-12-16-5-4-15(26-3)8-19(16)27-20(12)21(25)24-11-18-13(2)23-10-14-9-22-7-6-17(14)18/h4-5,8,10,22H,6-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: CHPJIABGSGARGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3099967
• LogD (pH = 7.4): 0.22224659
• Log P: 1.718845
• Molar Refractivity: 103.8609 cm^3
• Polarizability: 40.36252 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -2.49
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 4