N-ethyl-7-[(oxolan-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 429744
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCC)CCc2cc1)NCC1OCCC1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H25N3O4S/c1-2-18-17(21)20-8-7-13-5-6-16(10-14(13)12-20)25(22,23)19-11-15-4-3-9-24-15/h5-6,10,15,19H,2-4,7-9,11-12H2,1H3,(H,18,21)
• InChIKey: RHPLCVSKEFXREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-7-[(oxolan-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-ethyl-7-[(oxolan-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-ethyl-7-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.107179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6766502
• LogD (pH = 7.4): 0.67590547
• Log P: 0.67665976
• Molar Refractivity: 95.8128 cm^3
• Polarizability: 37.48481 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.72
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4