N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase ID: 348486
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: N1(C(=O)C(Oc2ccccc2)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-24(16-29-26(31)23-11-7-8-12-25(23)34-3)22-13-14-30(17-20(22)15-28-18)27(32)19(2)33-21-9-5-4-6-10-21/h4-12,15,19H,13-14,16-17H2,1-3H3,(H,29,31)
• InChIKey: VAHIAHDHXAKAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[3-methyl-7-(2-phenoxypropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4369814
• LogD (pH = 7.4): 3.6051242
• Log P: 3.6077976
• Molar Refractivity: 136.4187 cm^3
• Polarizability: 52.140823 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: 2.69
• LOG S: -5.97
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6