N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 679911
• Molecular Formular: C29H28N4O4
• Molecular Mass: 496.55702
• Monoisotopic Mass: 496.2110554
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O4/c1-18-23(15-31-29(35)25-13-20-4-2-3-5-24(20)32-25)22-10-11-33(16-21(22)14-30-18)28(34)9-7-19-6-8-26-27(12-19)37-17-36-26/h2-6,8,12-14,32H,7,9-11,15-17H2,1H3,(H,31,35)
• InChIKey: CXKKPHZXIUOJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.36244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6439993
• LogD (pH = 7.4): 2.8121402
• Log P: 2.8148177
• Molar Refractivity: 139.2576 cm^3
• Polarizability: 54.246162 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -6.48
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6