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

• ChemBase ID: 401509
• Molecular Formular: C22H26FN3O3S
• Molecular Mass: 431.5235432
• Monoisotopic Mass: 431.16789093
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C(=C/c3ccccc3)/F)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C22H26FN3O3S/c1-3-11-30(28,29)25-14-20-16(2)24-13-18-15-26(10-9-19(18)20)22(27)21(23)12-17-7-5-4-6-8-17/h4-8,12-13,25H,3,9-11,14-15H2,1-2H3/b21-12-
• InChIKey: VDVMDWXUXAZNNO-MTJSOVHGSA-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)propane-1-sulfonamide
• IUPAC Traditional name: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• Synonyms: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6840502
• LogD (pH = 7.4): 1.8504081
• Log P: 1.8533381
• Molar Refractivity: 116.1498 cm^3
• Polarizability: 44.533627 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: 3.18
• LOG S: -5.2
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4