2-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 584446
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Cn2c(=O)c3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14(2)19-22-20(28-23-19)16-7-5-10-24(12-16)18(26)13-25-11-9-15-6-3-4-8-17(15)21(25)27/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3
• InChIKey: RLBMZDLRVVVCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• Synonyms: 2-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28715
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0305605
• LogD (pH = 7.4): 3.0305605
• Log P: 3.0305605
• Molar Refractivity: 106.5575 cm^3
• Polarizability: 39.491585 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -3.87
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4