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

• ChemBase ID: 342391
• Molecular Formular: C25H26ClN3O3S
• Molecular Mass: 484.01024
• Monoisotopic Mass: 483.13834039
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H26ClN3O3S/c1-16-23(13-28-24(30)10-18-7-9-33-15-18)22-6-8-29(14-19(22)12-27-16)25(31)17(2)32-21-5-3-4-20(26)11-21/h3-5,7,9,11-12,15,17H,6,8,10,13-14H2,1-2H3,(H,28,30)
• InChIKey: GVXREBBOUDOXJX-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-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• Synonyms: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.173398
• LogD (pH = 7.4): 3.341559
• Log P: 3.3442326
• Molar Refractivity: 129.6218 cm^3
• Polarizability: 49.856575 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -5.8
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7