N-({7-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase ID: 350749
• Molecular Formular: C22H26FN3O3S
• Molecular Mass: 431.5235432
• Monoisotopic Mass: 431.16789093
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3cc(F)ccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O3S/c1-3-11-30(28,29)25-14-21-16(2)24-13-18-15-26(10-9-20(18)21)22(27)8-7-17-5-4-6-19(23)12-17/h4-8,12-13,25H,3,9-11,14-15H2,1-2H3/b8-7+
• InChIKey: NSEJDJDVLKUMOZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC Traditional name: N-({7-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• Synonyms: N-({7-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8991388
• LogD (pH = 7.4): 2.0655003
• Log P: 2.0684304
• Molar Refractivity: 116.1633 cm^3
• Polarizability: 44.49936 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -5.65
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4