N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 361076
• Molecular Formular: C25H26ClN3O4
• Molecular Mass: 467.94464
• Monoisotopic Mass: 467.16118401
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C(Oc4cc(Cl)ccc4)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C25H26ClN3O4/c1-15-23(13-28-24(30)21-8-10-32-16(21)2)22-7-9-29(14-18(22)12-27-15)25(31)17(3)33-20-6-4-5-19(26)11-20/h4-6,8,10-12,17H,7,9,13-14H2,1-3H3,(H,28,30)
• InChIKey: BTBATPNALSIUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide
• Synonyms: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7526157
• LogD (pH = 7.4): 2.9207587
• Log P: 2.9234319
• Molar Refractivity: 126.1277 cm^3
• Polarizability: 47.79761 Å^3
• Polar Surface Area: 84.67 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: 2.96
• LOG S: -5.72
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6