3-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 321221
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O2/c1-12-18(17-6-7-20-9-16(17)10-21-12)11-22-19(24)15-5-3-4-14(8-15)13(2)23/h3-5,8,10,20H,6-7,9,11H2,1-2H3,(H,22,24)
• InChIKey: PPABHGDDZDKAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1872253
• LogD (pH = 7.4): -0.65498275
• Log P: 0.8416179
• Molar Refractivity: 94.0407 cm^3
• Polarizability: 35.4301 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -0.96
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4