2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 672761
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N(C(=O)CNCc1cc2c(OCCCO2)cc1)c1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H18N4O3/c21-16(20-15-10-17-4-5-19-15)11-18-9-12-2-3-13-14(8-12)23-7-1-6-22-13/h2-5,8,10,18H,1,6-7,9,11H2,(H,19,20,21)
• InChIKey: YDJYBIXPABHAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338047
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.136182
• LogD (pH = 7.4): -0.41593733
• Log P: 0.17608479
• Molar Refractivity: 85.4904 cm^3
• Polarizability: 32.549534 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.22
• LOG S: -2.53
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5