N-{2-[(pyridin-3-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 498957
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C16H17N3O3/c20-16(19-9-8-18-12-4-3-7-17-10-12)15-11-21-13-5-1-2-6-14(13)22-15/h1-7,10,15,18H,8-9,11H2,(H,19,20)
• InChIKey: ICMDFWCUKYNXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-3-yl)amino]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3733921
• LogD (pH = 7.4): 0.644494
• Log P: 0.64987797
• Molar Refractivity: 81.6901 cm^3
• Polarizability: 31.220234 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.39
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5