N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 512882
• Molecular Formular: C24H23FN4O2S
• Molecular Mass: 450.5284232
• Monoisotopic Mass: 450.15257522
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)/C(=C/c3ccccc3)/F)CC2)cnc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C24H23FN4O2S/c1-15-20(12-27-23(30)22-14-32-16(2)28-22)19-8-9-29(13-18(19)11-26-15)24(31)21(25)10-17-6-4-3-5-7-17/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,27,30)/b21-10-
• InChIKey: JIXHTUDBCSADLB-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.177868
• LogD (pH = 7.4): 2.3459883
• Log P: 2.3486621
• Molar Refractivity: 123.1 cm^3
• Polarizability: 45.688576 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -6.58
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5