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

• ChemBase ID: 711655
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)c3[nH]c4c(c3)cccc4)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cc3c([nH]1)cccc3)CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H26N4O4/c1-17-22(15-30-27(33)24-12-18-4-2-3-5-23(18)31-24)21-8-9-32(16-20(21)14-29-17)28(34)19-6-7-25-26(13-19)36-11-10-35-25/h2-7,12-14,31H,8-11,15-16H2,1H3,(H,30,33)
• InChIKey: WDKLPLMQZLMPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.363472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1091888
• LogD (pH = 7.4): 2.2773058
• Log P: 2.2799828
• Molar Refractivity: 135.7957 cm^3
• Polarizability: 52.18986 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -6.8
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4