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

• ChemBase ID: 725482
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O3/c1-12-16(15-4-5-20-9-14(15)10-21-12)11-22-19(23)13-2-3-17-18(8-13)25-7-6-24-17/h2-3,8,10,20H,4-7,9,11H2,1H3,(H,22,23)
• InChIKey: YBNPZKPNYFXJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2317402
• LogD (pH = 7.4): -0.69949776
• Log P: 0.79710287
• Molar Refractivity: 94.5953 cm^3
• Polarizability: 36.012753 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -1.01
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 3