methyl 2-chloro-4-{[3-(hydroxymethyl)morpholine-4-carbonyl]amino}benzoate

• ChemBase ID: 820725
• Molecular Formular: C14H17ClN2O5
• Molecular Mass: 328.74818
• Monoisotopic Mass: 328.08259933
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: OCC1COCCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C14H17ClN2O5/c1-21-13(19)11-3-2-9(6-12(11)15)16-14(20)17-4-5-22-8-10(17)7-18/h2-3,6,10,18H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: OQUUAQBGADJHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-{[3-(hydroxymethyl)morpholine-4-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-4-[3-(hydroxymethyl)morpholine-4-carbonylamino]benzoate
• Synonyms: methyl 2-chloro-4-({[3-(hydroxymethyl)morpholin-4-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.083449
• LogD (pH = 7.4): 1.0834451
• Log P: 1.083449
• Molar Refractivity: 81.2582 cm^3
• Polarizability: 30.76758 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -2.98
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4