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

• ChemBase ID: 560886
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H25N3O5/c1-16-21(13-29-26(31)18-6-7-23-24(11-18)34-15-33-23)20-8-9-30(14-19(20)12-28-16)27(32)25-10-17-4-2-3-5-22(17)35-25/h2-7,11-12,25H,8-10,13-15H2,1H3,(H,29,31)
• InChIKey: INCWTURLUWLCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1150782
• LogD (pH = 7.4): 2.2832212
• Log P: 2.2858944
• Molar Refractivity: 127.9877 cm^3
• Polarizability: 49.00801 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -4.96
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 4