3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

• ChemBase编号: 727598
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(cnc1C)C)Oc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1nc(C)cnc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-11-19-14(2)18(20-13)23-16-6-7-17(22-3)15(10-16)12-21-8-4-5-9-21/h6-7,10-11H,4-5,8-9,12H2,1-3H3
• InChIKey: LUWHQUZZLAMVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• 别名: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49148506
• LogD (pH = 7.4): 1.281333
• Log P: 2.084909
• 摩尔折射率: 90.0284 cm^3
• 极化性: 34.91571 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.29
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5