N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 544638
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n2c(nc1C)CN(C(=O)C1Cc3c(OCC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(21(27)23(2)3)25-10-9-24(13-18(25)22-14)20(26)16-8-11-28-17-7-5-4-6-15(17)12-16/h4-7,16H,8-13H2,1-3H3
• InChIKey: RIEPASGNLGRCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6695756
• LogD (pH = 7.4): 0.6881958
• Log P: 0.68843883
• Molar Refractivity: 106.0512 cm^3
• Polarizability: 40.201942 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -2.67
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2