2-[4-(2H-1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-(6-methylpyridin-3-yl)acetamide

• ChemBase ID: 510897
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(CC(=O)Nc2cnc(cc2)C)COCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc2c(c1)OCO2)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H23N3O4/c1-14-2-4-16(10-21-14)22-20(24)9-17-12-25-7-6-23(17)11-15-3-5-18-19(8-15)27-13-26-18/h2-5,8,10,17H,6-7,9,11-13H2,1H3,(H,22,24)
• InChIKey: DGFRZJACVOBUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-(6-methylpyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-(6-methylpyridin-3-yl)acetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-morpholinyl]-N-(6-methyl-3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.936268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47037193
• LogD (pH = 7.4): 1.4047676
• Log P: 1.4421383
• Molar Refractivity: 100.6082 cm^3
• Polarizability: 38.843586 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5