N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1H-indol-3-yl)pyridine-3-carboxamide

• ChemBase ID: 374181
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]c2c1cccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C22H22N4O2/c1-14-17(15(2)28-26-14)7-5-11-23-22(27)16-9-10-21(24-12-16)19-13-25-20-8-4-3-6-18(19)20/h3-4,6,8-10,12-13,25H,5,7,11H2,1-2H3,(H,23,27)
• InChIKey: AOESBTJTXOAPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1H-indol-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1H-indol-3-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-6-(1H-indol-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1143553
• LogD (pH = 7.4): 3.1149
• Log P: 3.1149073
• Molar Refractivity: 108.8787 cm^3
• Polarizability: 43.068428 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.59
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6