1,3-dimethyl 5-[(3-propylmorpholine-4-carbonyl)amino]benzene-1,3-dicarboxylate

• ChemBase ID: 686930
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: C(=O)(N1C(COCC1)CCC)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: CCCC1COCCN1C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C18H24N2O6/c1-4-5-15-11-26-7-6-20(15)18(23)19-14-9-12(16(21)24-2)8-13(10-14)17(22)25-3/h8-10,15H,4-7,11H2,1-3H3,(H,19,23)
• InChIKey: XMENYVWOQAJAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[(3-propylmorpholine-4-carbonyl)amino]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(3-propylmorpholine-4-carbonylamino)benzene-1,3-dicarboxylate
• Synonyms: dimethyl 5-{[(3-propylmorpholin-4-yl)carbonyl]amino}isophthalate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4968822
• LogD (pH = 7.4): 2.4968798
• Log P: 2.4968824
• Molar Refractivity: 96.06 cm^3
• Polarizability: 36.286526 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -4.29
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7