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

• ChemBase ID: 722989
• Molecular Formular: C26H26N4O5
• Molecular Mass: 474.50844
• Monoisotopic Mass: 474.19031995
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C26H26N4O5/c1-15-20(12-28-25(31)16-6-7-22-23(10-16)34-14-33-22)18-8-9-30(13-17(18)11-27-15)26(32)24-19-4-2-3-5-21(19)35-29-24/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H,28,31)
• InChIKey: XYGVMWUHJUQYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52445
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.167271
• LogD (pH = 7.4): 2.3353913
• Log P: 2.3380642
• Molar Refractivity: 128.2249 cm^3
• Polarizability: 47.68999 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -5.73
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 4