4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase ID: 421081
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H27N3O2/c1-15-20(19-10-11-22-12-17(19)13-23-15)14-24-21(25)5-3-4-16-6-8-18(26-2)9-7-16/h6-9,13,22H,3-5,10-12,14H2,1-2H3,(H,24,25)
• InChIKey: IYJBGESCLDORHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• Synonyms: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0332488
• LogD (pH = 7.4): 0.49898863
• Log P: 1.9956018
• Molar Refractivity: 103.3545 cm^3
• Polarizability: 39.95882 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -1.71
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7