methyl 4-({[(4-acetylmorpholin-2-yl)methyl]carbamoyl}amino)-3-chlorobenzoate

• ChemBase ID: 434908
• Molecular Formular: C16H20ClN3O5
• Molecular Mass: 369.8001
• Monoisotopic Mass: 369.10914844
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C16H20ClN3O5/c1-10(21)20-5-6-25-12(9-20)8-18-16(23)19-14-4-3-11(7-13(14)17)15(22)24-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,18,19,23)
• InChIKey: NCZCDRBBQGEQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(4-acetylmorpholin-2-yl)methyl]carbamoyl}amino)-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-({[(4-acetylmorpholin-2-yl)methyl]carbamoyl}amino)-3-chlorobenzoate
• Synonyms: methyl 4-[({[(4-acetylmorpholin-2-yl)methyl]amino}carbonyl)amino]-3-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7915125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79541355
• LogD (pH = 7.4): 0.7953971
• Log P: 0.79541385
• Molar Refractivity: 92.3595 cm^3
• Polarizability: 35.031963 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.38
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5