1,2-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indol-5-ol

• ChemBase ID: 589872
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC1c1onc(n1)C(C)C)c(n2C)C
• InChI: InChI=1S/C20H24N4O3/c1-11(2)18-21-19(27-22-18)16-6-5-9-24(16)20(26)17-12(3)23(4)15-8-7-13(25)10-14(15)17/h7-8,10-11,16,25H,5-6,9H2,1-4H3
• InChIKey: YVXBFJLXKYFHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indol-5-ol
• IUPAC Traditional name: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dimethylindol-5-ol
• Synonyms: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.413943
• LogD (pH = 7.4): 3.4105616
• Log P: 3.4139862
• Molar Refractivity: 103.7114 cm^3
• Polarizability: 39.28609 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.09
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3