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

• ChemBase ID: 690753
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O4/c25-21(16-6-7-20(23-14-16)24-10-3-12-26-13-11-24)22-9-8-17-15-27-18-4-1-2-5-19(18)28-17/h1-2,4-7,14,17H,3,8-13,15H2,(H,22,25)
• InChIKey: OSDSXNZLXUUOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7230496
• LogD (pH = 7.4): 1.8072358
• Log P: 1.8084307
• Molar Refractivity: 106.1402 cm^3
• Polarizability: 40.18177 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -5.21
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5