N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(2-hydroxyethyl)amino]-N-methylpyridine-3-carboxamide

• ChemBase ID: 591034
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C(=O)(c1cnc(NCCO)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H21N3O4/c1-21(11-14-12-24-15-4-2-3-5-16(15)25-14)18(23)13-6-7-17(20-10-13)19-8-9-22/h2-7,10,14,22H,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: NZGNFVLHYSHKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6821674
• LogD (pH = 7.4): 0.80351156
• Log P: 0.8053199
• Molar Refractivity: 94.2891 cm^3
• Polarizability: 35.32516 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.43
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6