1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 418484
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C18H17ClN4O3/c1-11-9-15(22-26-11)18-21-20-16(25-18)5-6-17(24)23-8-7-13-12(10-23)3-2-4-14(13)19/h2-4,9H,5-8,10H2,1H3
• InChIKey: DXDVPCCYIBJOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 5-chloro-2-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8861561
• LogD (pH = 7.4): 1.8861561
• Log P: 1.8861561
• Molar Refractivity: 107.9815 cm^3
• Polarizability: 36.551136 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.33
• LOG S: -4.05
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4