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

• ChemBase ID: 322401
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1(C(=O)/C=C/C(C)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C25H29N3O2/c1-18(2)9-12-25(30)28-14-13-22-21(17-28)15-26-19(3)23(22)16-27-24(29)11-10-20-7-5-4-6-8-20/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,27,29)/b11-10+,12-9+
• InChIKey: KPNBTONUZZUZSJ-BFWCKKHCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1028883
• LogD (pH = 7.4): 3.271013
• Log P: 3.273686
• Molar Refractivity: 122.4203 cm^3
• Polarizability: 46.005943 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -7.11
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5