N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(propan-2-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 519869
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(c1cnc(NC(C)C)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)21-18-9-8-14(10-20-18)19(23)22(3)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-10,13,15H,11-12H2,1-3H3,(H,20,21)
• InChIKey: VFUWZVWGNHDFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(isopropylamino)-N-methylpyridine-3-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(isopropylamino)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1470711
• LogD (pH = 7.4): 2.2670207
• Log P: 2.268805
• Molar Refractivity: 97.1642 cm^3
• Polarizability: 36.51929 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.82
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5