methyl 3-[(2-carbamoylmorpholine-4-carbonyl)amino]-4-methylbenzoate

• ChemBase ID: 457130
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: C(=O)(N1CC(C(=O)N)OCC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCOC(C1)C(=O)N)C
• InChI: InChI=1S/C15H19N3O5/c1-9-3-4-10(14(20)22-2)7-11(9)17-15(21)18-5-6-23-12(8-18)13(16)19/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,19)(H,17,21)
• InChIKey: LFMZXGIRRPRDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-carbamoylmorpholine-4-carbonyl)amino]-4-methylbenzoate
• IUPAC Traditional name: methyl 3-(2-carbamoylmorpholine-4-carbonylamino)-4-methylbenzoate
• Synonyms: methyl 3-({[2-(aminocarbonyl)morpholin-4-yl]carbonyl}amino)-4-methylbenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50615764
• LogD (pH = 7.4): 0.5061569
• Log P: 0.50615764
• Molar Refractivity: 83.1842 cm^3
• Polarizability: 31.181162 Å^3
• Polar Surface Area: 110.96 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: -2.78
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 4