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

• ChemBase ID: 752819
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 461.17731274
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H27N3O3S/c1-18-24(15-28-25(30)13-20-10-12-33-17-20)23-9-11-29(16-21(23)14-27-18)26(31)8-5-19-3-6-22(32-2)7-4-19/h3-8,10,12,14,17H,9,11,13,15-16H2,1-2H3,(H,28,30)/b8-5+
• InChIKey: GIWUOHIUNDTEPB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• Synonyms: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6854663
• LogD (pH = 7.4): 2.8536074
• Log P: 2.8562808
• Molar Refractivity: 131.2404 cm^3
• Polarizability: 49.631783 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: 2.84
• LOG S: -6.2
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6