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

• ChemBase ID: 850517
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CCc3c[nH]c4c3cccc4)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N5O3/c1-3-20-12-25(31-35-20)27(34)30-15-23-17(2)28-14-19-16-32(11-10-21(19)23)26(33)9-8-18-13-29-24-7-5-4-6-22(18)24/h4-7,12-14,29H,3,8-11,15-16H2,1-2H3,(H,30,34)
• InChIKey: GPQBFCCCUPHKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5732446
• LogD (pH = 7.4): 2.741388
• Log P: 2.7440627
• Molar Refractivity: 134.3569 cm^3
• Polarizability: 51.372055 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -6.71
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6