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

• ChemBase ID: 390018
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: N1(C(=O)Cc2c(OC)cccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-23(16-29-27(32)22-9-5-7-11-25(22)34-3)21-12-13-30(17-20(21)15-28-18)26(31)14-19-8-4-6-10-24(19)33-2/h4-11,15H,12-14,16-17H2,1-3H3,(H,29,32)
• InChIKey: SDWFCHLREMQOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0279791
• LogD (pH = 7.4): 3.196125
• Log P: 3.1987984
• Molar Refractivity: 137.1478 cm^3
• Polarizability: 52.137783 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: 3.86
• LOG S: -6.38
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5