N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 671503
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(NC(c1cc2c(OCCCO2)cc1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C18H21N3O3/c1-12(21-18(22)14-6-7-20-17(11-14)19-2)13-4-5-15-16(10-13)24-9-3-8-23-15/h4-7,10-12H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: KOYQUYCFTDTWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5166982
• LogD (pH = 7.4): 1.6099269
• Log P: 1.6112658
• Molar Refractivity: 93.2377 cm^3
• Polarizability: 34.676964 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.14
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 4