N-({7-[2-(3-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide

• ChemBase ID: 388694
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc(OC)ccc3)CC2)cnc1C)CC
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)CC)C
• InChI: InChI=1S/C21H27N3O4S/c1-4-29(26,27)23-13-20-15(2)22-12-17-14-24(9-8-19(17)20)21(25)11-16-6-5-7-18(10-16)28-3/h5-7,10,12,23H,4,8-9,11,13-14H2,1-3H3
• InChIKey: HNEWMXJWPLLROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(3-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-({7-[2-(3-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide
• Synonyms: N-({7-[(3-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.737313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5511311
• LogD (pH = 7.4): 0.71761626
• Log P: 0.7204428
• Molar Refractivity: 112.1918 cm^3
• Polarizability: 43.836884 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -3.84