N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 522952
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: N1(C(=O)/C=C/C(C)C)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H29N3O2S/c1-17(2)9-10-24(29)27-12-11-21-19(15-27)13-25-18(3)22(21)14-26-23(28)16-30-20-7-5-4-6-8-20/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,26,28)/b10-9+
• InChIKey: MMCAHIVQGVEOOB-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7348976
• LogD (pH = 7.4): 2.9030387
• Log P: 2.9057121
• Molar Refractivity: 124.4095 cm^3
• Polarizability: 47.371105 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -6.22
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6