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

• ChemBase ID: 509371
• Molecular Formular: C21H25N3O5S
• Molecular Mass: 431.5053
• Monoisotopic Mass: 431.15149192
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)cnc1C)CC
• Canonical SMILES: CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O5S/c1-3-30(26,27)23-11-18-14(2)22-10-16-12-24(7-6-17(16)18)21(25)9-15-4-5-19-20(8-15)29-13-28-19/h4-5,8,10,23H,3,6-7,9,11-13H2,1-2H3
• InChIKey: WPZRNEDNRJSTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.737313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33203587
• LogD (pH = 7.4): 0.498521
• Log P: 0.5013475
• Molar Refractivity: 111.4955 cm^3
• Polarizability: 43.819057 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.09
• LOG S: -3.47
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 4