N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]pyridine-3-carboxamide

• ChemBase ID: 437063
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O4/c23-11-3-9-20-18-7-6-14(12-22-18)19(24)21-10-8-15-13-25-16-4-1-2-5-17(16)26-15/h1-2,4-7,12,15,23H,3,8-11,13H2,(H,20,22)(H,21,24)
• InChIKey: WTQFRZMJYCWCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-hydroxypropyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619697
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.57004553
• LogD (pH = 7.4): 0.6996111
• Log P: 0.70156336
• Molar Refractivity: 99.1232 cm^3
• Polarizability: 37.1603 Å^3
• Polar Surface Area: 92.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.67
• LOG S: -3.23
• Polar Surface Area: 92.71 Å^2
• Rotatable Bonds: 8