(2-{8-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)urea

• ChemBase ID: 701362
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CNC(=O)N)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H22N4O5S/c1-24-8-6-18-25(22,23)13-4-2-3-11-5-7-19(10-12(11)13)14(20)9-17-15(16)21/h2-4,18H,5-10H2,1H3,(H3,16,17,21)
• InChIKey: QGEQHYXYUZGQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{8-[(2-methoxyethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{8-[(2-methoxyethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-oxoethylurea
• Synonyms: 2-[N-(aminocarbonyl)glycyl]-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.9547
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4746855
• LogD (pH = 7.4): -1.475743
• Log P: -1.474672
• Molar Refractivity: 91.7598 cm^3
• Polarizability: 35.824684 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -2.47
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6