2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrazine

• ChemBase ID: 664705
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(C(=O)c2nccnc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnccn1
• InChI: InChI=1S/C15H15N3O2/c1-20-12-4-2-3-11(9-12)14-5-8-18(14)15(19)13-10-16-6-7-17-13/h2-4,6-7,9-10,14H,5,8H2,1H3
• InChIKey: DUDSGVVMFUQYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrazine
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrazine
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}pyrazine

CALCULATED PROPERTIES

JChem

• Polarizability: 28.28785 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7367472
• LogD (pH = 7.4): 0.73674744
• Log P: 0.73674744
• Molar Refractivity: 73.8864 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.4