3-ethoxy-1-[8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 672382
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CCOCC)CCc2ccc1)N1CCOCC1
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O5S/c1-2-24-11-7-18(21)19-8-6-15-4-3-5-17(16(15)14-19)26(22,23)20-9-12-25-13-10-20/h3-5H,2,6-14H2,1H3
• InChIKey: IXAMOJBUWPXBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[8-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: 2-(3-ethoxypropanoyl)-8-(morpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.436007
• LogD (pH = 7.4): 0.43600702
• Log P: 0.43600702
• Molar Refractivity: 99.1087 cm^3
• Polarizability: 38.89039 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -2.84
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5