N4-(2H-1,3-benzodioxol-5-yl)-N2-(pyridin-2-ylmethyl)morpholine-2,4-dicarboxamide

• ChemBase ID: 415616
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: C(=O)(N1CC(C(=O)NCc2ncccc2)OCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)NCc1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O5/c24-18(21-10-14-3-1-2-6-20-14)17-11-23(7-8-26-17)19(25)22-13-4-5-15-16(9-13)28-12-27-15/h1-6,9,17H,7-8,10-12H2,(H,21,24)(H,22,25)
• InChIKey: GEZNFYQXPWMSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2H-1,3-benzodioxol-5-yl)-N2-(pyridin-2-ylmethyl)morpholine-2,4-dicarboxamide
• IUPAC Traditional name: N4-(2H-1,3-benzodioxol-5-yl)-N2-(pyridin-2-ylmethyl)morpholine-2,4-dicarboxamide
• Synonyms: N~4~-1,3-benzodioxol-5-yl-N~2~-(2-pyridinylmethyl)-2,4-morpholinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.524558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40646055
• LogD (pH = 7.4): 0.4242071
• Log P: 0.42444143
• Molar Refractivity: 98.7148 cm^3
• Polarizability: 37.967476 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -1.9
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 4