N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 504556
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N(C(=O)c1cc2c(OCCO2)cc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O3/c1-12-6-7-20-15(10-12)18(13-2-3-13)21-19(22)14-4-5-16-17(11-14)24-9-8-23-16/h4-7,10-11,13,18H,2-3,8-9H2,1H3,(H,21,22)
• InChIKey: BTOXIOLZTJAGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5790596
• LogD (pH = 7.4): 2.6538727
• Log P: 2.6549222
• Molar Refractivity: 89.6525 cm^3
• Polarizability: 34.565334 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.2
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4