N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide

• ChemBase ID: 424007
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-20-18(24)11-23-17-7-6-13(10-22-17)19(25)21-9-8-14-12-26-15-4-2-3-5-16(15)27-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: NJHSCYZPLUPVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(methylcarbamoyl)methyl]amino}pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(methylamino)-2-oxoethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404856
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.11645371
• LogD (pH = 7.4): 0.22483464
• Log P: 0.22642237
• Molar Refractivity: 100.769 cm^3
• Polarizability: 37.76823 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.13
• LOG S: -2.87
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7