{2-[7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}urea

• ChemBase ID: 739805
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2CN(C(=O)CNC(=O)N)CCc2cc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N4O5S/c17-16(22)18-10-15(21)19-4-3-12-1-2-14(9-13(12)11-19)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3-8,10-11H2,(H3,17,18,22)
• InChIKey: FYVCYYJOIZMIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[7-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethylurea
• Synonyms: N-{2-[7-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4225209
• LogD (pH = 7.4): -1.422521
• Log P: -1.4225209
• Molar Refractivity: 94.6875 cm^3
• Polarizability: 36.940323 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -2.62
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 3