N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase ID: 702191
• Molecular Formular: C25H27F2N3O3
• Molecular Mass: 455.4969864
• Monoisotopic Mass: 455.20204818
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cc(F)ccc1F
• InChI: InChI=1S/C25H27F2N3O3/c1-16-22(14-29-25(32)17-7-10-33-11-8-17)21-6-9-30(15-19(21)13-28-16)24(31)5-2-18-12-20(26)3-4-23(18)27/h2-5,12-13,17H,6-11,14-15H2,1H3,(H,29,32)/b5-2+
• InChIKey: ZQTLTZFTUNIHLD-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• Synonyms: N-({7-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9347653
• LogD (pH = 7.4): 2.1029067
• Log P: 2.1055799
• Molar Refractivity: 122.133 cm^3
• Polarizability: 45.5862 Å^3
• Polar Surface Area: 71.53 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: 1.43
• LOG S: -5.57
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5