propan-2-yl 4-chloro-3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 719725
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(c1cc(NC(=O)NCCN2CCOCC2)c(cc1)Cl)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)NCCN1CCOCC1)Cl)C
• InChI: InChI=1S/C17H24ClN3O4/c1-12(2)25-16(22)13-3-4-14(18)15(11-13)20-17(23)19-5-6-21-7-9-24-10-8-21/h3-4,11-12H,5-10H2,1-2H3,(H2,19,20,23)
• InChIKey: QUTAFGMHLUOCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)benzoate
• Synonyms: isopropyl 4-chloro-3-({[(2-morpholin-4-ylethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5672216
• LogD (pH = 7.4): 2.2597876
• Log P: 2.2821355
• Molar Refractivity: 97.5855 cm^3
• Polarizability: 37.099133 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -4.07
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7