methyl(pyrazin-2-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase ID: 476538
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c12c(OCCC(C1)CN(Cc1nccnc1)C)cccc2
• Canonical SMILES: CN(Cc1cnccn1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O/c1-20(13-16-11-18-7-8-19-16)12-14-6-9-21-17-5-3-2-4-15(17)10-14/h2-5,7-8,11,14H,6,9-10,12-13H2,1H3
• InChIKey: MBSSNDSBHHHGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyrazin-2-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC Traditional name: methyl(pyrazin-2-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• Synonyms: N-methyl-1-pyrazin-2-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53031975
• LogD (pH = 7.4): 1.2017773
• Log P: 1.7522413
• Molar Refractivity: 82.9365 cm^3
• Polarizability: 32.421616 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -2.18
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4