2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 496910
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O2/c1-3-13-5-4-6-14(7-13)22-15-10-20(11-15)17(21)16-9-18-12(2)8-19-16/h4-9,15H,3,10-11H2,1-2H3
• InChIKey: KJAZAJPAZNZRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methylpyrazine
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8433942
• LogD (pH = 7.4): 1.8433957
• Log P: 1.8433957
• 摩尔折射率: 82.7311 cm^3
• 极化性: 31.8175 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.74
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4