2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 404338
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3onc(c3)CC)CCc2cc1
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O4S/c1-2-16-12-18(26-20-16)19(23)21-10-7-14-5-6-17(11-15(14)13-21)27(24,25)22-8-3-4-9-22/h5-6,11-12H,2-4,7-10,13H2,1H3
• InChIKey: NDZRWGIDUDGZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(3-ethylisoxazol-5-yl)carbonyl]-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6112319
• LogD (pH = 7.4): 1.6112328
• Log P: 1.6112328
• Molar Refractivity: 102.8822 cm^3
• Polarizability: 39.118088 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -2.51
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3