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

• ChemBase ID: 433071
• Molecular Formular: C22H23F2N3O2S
• Molecular Mass: 431.4987264
• Monoisotopic Mass: 431.14790443
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2S/c1-14-18(11-26-20(28)13-30-2)17-8-9-27(12-16(17)10-25-14)21(29)7-6-15-4-3-5-19(23)22(15)24/h3-7,10H,8-9,11-13H2,1-2H3,(H,26,28)/b7-6+
• InChIKey: XBEROWMBWZXAHE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1273348
• LogD (pH = 7.4): 2.2954755
• Log P: 2.2981486
• Molar Refractivity: 115.8625 cm^3
• Polarizability: 43.14425 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -5.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5