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

• ChemBase编号: 337267
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(c(c(Oc2nc(cnc2C)C)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: Cc1cnc(c(n1)Oc1ccc(c(c1Cl)CN1CCCC1)Cl)C
• InChI: InChI=1S/C17H19Cl2N3O/c1-11-9-20-12(2)17(21-11)23-15-6-5-14(18)13(16(15)19)10-22-7-3-4-8-22/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: KWXKJPPOMCJGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9475392
• LogD (pH = 7.4): 3.3069823
• Log P: 3.4506695
• 摩尔折射率: 93.1748 cm^3
• 极化性: 36.17818 Å^3
• 极化表面积: 38.25 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: 3.7
• LOG S: -3.92
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4