2-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 342162
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C15H19N3O3S/c16-6-5-11-9-17(7-8-21-11)14(19)10-18-15(20)12-3-1-2-4-13(12)22-18/h1-4,11H,5-10,16H2
• InChIKey: WDHJCIGYRONSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.980154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.207382
• LogD (pH = 7.4): -2.5286112
• Log P: -0.19575632
• Molar Refractivity: 83.6653 cm^3
• Polarizability: 32.935646 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.12
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4