N-[2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 455043
• Molecular Formular: C18H25N3O5S
• Molecular Mass: 395.4732
• Monoisotopic Mass: 395.15149192
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O5S/c22-18(17-2-1-9-26-17)19-16-4-3-14-5-6-21(13-15(14)12-16)27(23,24)20-7-10-25-11-8-20/h3-4,12,17H,1-2,5-11,13H2,(H,19,22)
• InChIKey: SNRHMIQQWNBEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-[2-(4-morpholinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13060407
• LogD (pH = 7.4): 0.13060245
• Log P: 0.1306041
• Molar Refractivity: 102.0278 cm^3
• Polarizability: 39.73012 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -3.79
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2