(2E)-N-({7-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase ID: 621672
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: N1(Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1)C(Cc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C29H33N3O3/c1-20(15-23-9-11-27(33)28(16-23)35-3)32-14-13-25-24(19-32)17-30-21(2)26(25)18-31-29(34)12-10-22-7-5-4-6-8-22/h4-12,16-17,20,33H,13-15,18-19H2,1-3H3,(H,31,34)/b12-10+
• InChIKey: UHFPODWOQSDIBD-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({7-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-({7-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-({7-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.625735
• LogD (pH = 7.4): 3.4460392
• Log P: 4.1407485
• Molar Refractivity: 140.9088 cm^3
• Polarizability: 53.604767 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.86
• LOG S: -4.96
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7