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

• ChemBase ID: 678810
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)c1ccccc1
• InChI: InChI=1S/C27H29N3O3S/c1-18-23(16-29-26(31)22-11-7-8-12-24(22)34-3)21-13-14-30(17-20(21)15-28-18)27(32)25(33-2)19-9-5-4-6-10-19/h4-12,15,25H,13-14,16-17H2,1-3H3,(H,29,31)
• InChIKey: CZHRFBDAAVVYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1136217
• LogD (pH = 7.4): 3.2817643
• Log P: 3.2844377
• Molar Refractivity: 136.774 cm^3
• Polarizability: 52.150196 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: 3.71
• LOG S: -5.22
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5