N-[2-(4-propylmorpholin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 769718
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCCC1OCCN(C1)CCC
• Canonical SMILES: CCCN1CCOC(C1)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H24N2O4/c1-2-7-19-8-9-21-14(11-19)5-6-18-17(20)13-3-4-15-16(10-13)23-12-22-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H,18,20)
• InChIKey: CEKWDDYDYLGWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-propylmorpholin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-propylmorpholin-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(4-propylmorpholin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76778734
• LogD (pH = 7.4): 0.95327604
• Log P: 1.4699969
• Molar Refractivity: 86.7018 cm^3
• Polarizability: 33.709694 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.57
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6