8-(morpholine-4-sulfonyl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 639989
• Molecular Formular: C17H19N3O4S2
• Molecular Mass: 393.48046
• Monoisotopic Mass: 393.0816981
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3ncsc3)CCc2ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1)c1ncsc1
• InChI: InChI=1S/C17H19N3O4S2/c21-17(15-11-25-12-18-15)19-5-4-13-2-1-3-16(14(13)10-19)26(22,23)20-6-8-24-9-7-20/h1-3,11-12H,4-10H2
• InChIKey: AQGFCTKVTGNEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(morpholine-4-sulfonyl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 8-(morpholine-4-sulfonyl)-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 8-(morpholin-4-ylsulfonyl)-2-(1,3-thiazol-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.915125
• LogD (pH = 7.4): 0.9151254
• Log P: 0.9151254
• Molar Refractivity: 98.7142 cm^3
• Polarizability: 38.057007 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -3.66
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2