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

• ChemBase ID: 539254
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H29N3O4S/c1-18-22(15-29-27(32)21-8-4-7-11-25(21)35-3)20-12-13-30(16-19(20)14-28-18)26(31)17-34-24-10-6-5-9-23(24)33-2/h4-11,14H,12-13,15-17H2,1-3H3,(H,29,32)
• InChIKey: KWZJRFOFFXKQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7105455
• LogD (pH = 7.4): 2.8786888
• Log P: 2.8813622
• Molar Refractivity: 138.388 cm^3
• Polarizability: 52.82221 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -5.54
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6