N-({7-[2-(4-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 323066
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H27N3O5/c1-17-23(14-29-27(32)19-5-8-24-25(12-19)35-16-34-24)22-9-10-30(15-20(22)13-28-17)26(31)11-18-3-6-21(33-2)7-4-18/h3-8,12-13H,9-11,14-16H2,1-2H3,(H,29,32)
• InChIKey: VNPLBPXZEOCUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(4-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({7-[2-(4-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({7-[(4-methoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0229955
• LogD (pH = 7.4): 2.1911414
• Log P: 2.1938148
• Molar Refractivity: 130.1558 cm^3
• Polarizability: 49.72982 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.72
• LOG S: -5.1
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5