N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 656557
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nnc(o1)CCC(=O)NCC1N(Cc2c(C1)cccc2)C)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccsc1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H22N4O2S/c1-24-12-15-5-3-2-4-14(15)10-17(24)11-21-18(25)6-7-19-22-23-20(26-19)16-8-9-27-13-16/h2-5,8-9,13,17H,6-7,10-12H2,1H3,(H,21,25)
• InChIKey: CKSJPRYONOCPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -4.02

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.262683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19731075
• LogD (pH = 7.4): 1.5029773
• Log P: 1.9673319
• Molar Refractivity: 116.8554 cm^3
• Polarizability: 40.72008 Å^3
• Polar Surface Area: 71.26 Å^2