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

• ChemBase ID: 849593
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C28H26N4O4/c1-17-22(14-30-27(33)19-7-8-25-26(12-19)36-16-35-25)21-9-10-32(15-20(21)13-29-17)28(34)24-11-18-5-3-4-6-23(18)31(24)2/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,30,33)
• InChIKey: PXOSGSYICLVVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(1-methyl-1H-indole-2-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-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-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: 5
• H Donor: 1
• LogD (pH = 5.5): 2.442966
• LogD (pH = 7.4): 2.6110868
• Log P: 2.6137598
• Molar Refractivity: 135.5019 cm^3
• Polarizability: 52.10687 Å^3
• Polar Surface Area: 85.69 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: 3.14
• LOG S: -6.49
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4