N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 504501
• Molecular Formular: C25H23N3O5S
• Molecular Mass: 477.53222
• Monoisotopic Mass: 477.13584185
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H23N3O5S/c1-14-19(11-27-24(30)16-3-4-20-21(9-16)33-13-32-20)18-7-8-28(12-17(18)10-26-14)25(31)23-6-5-22(34-23)15(2)29/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,27,30)
• InChIKey: YPXUVUSNERNQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({7-[(5-acetyl-2-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296526
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8034946
• LogD (pH = 7.4): 1.9716159
• Log P: 1.9742888
• Molar Refractivity: 126.718 cm^3
• Polarizability: 47.638027 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -5.38
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5