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

• ChemBase ID: 653554
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)N1CCOCC1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O5S/c1-24-9-5-17(21)18-16-3-2-14-4-6-20(13-15(14)12-16)26(22,23)19-7-10-25-11-8-19/h2-3,12H,4-11,13H2,1H3,(H,18,21)
• InChIKey: QWCPVENBHDFLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2501369
• LogD (pH = 7.4): -0.25013703
• Log P: -0.2501369
• Molar Refractivity: 99.4409 cm^3
• Polarizability: 38.614155 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.5
• LOG S: -3.58
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3