propan-2-yl 3-{[2-(2-aminoethyl)morpholine-4-carbonyl]amino}-4-chlorobenzoate

• ChemBase ID: 827094
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(N1CC(OCC1)CCN)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C17H24ClN3O4/c1-11(2)25-16(22)12-3-4-14(18)15(9-12)20-17(23)21-7-8-24-13(10-21)5-6-19/h3-4,9,11,13H,5-8,10,19H2,1-2H3,(H,20,23)
• InChIKey: CXIFLLDLOVSCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-{[2-(2-aminoethyl)morpholine-4-carbonyl]amino}-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3-[2-(2-aminoethyl)morpholine-4-carbonylamino]-4-chlorobenzoate
• Synonyms: isopropyl 3-({[2-(2-aminoethyl)morpholin-4-yl]carbonyl}amino)-4-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.87116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2017046
• LogD (pH = 7.4): -0.52277446
• Log P: 1.8099099
• Molar Refractivity: 96.9485 cm^3
• Polarizability: 37.099117 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.25
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6