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

• ChemBase编号: 363646
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(nc(cnc1C)C)Oc1c(cc(CN2CCCC2)cc1)Cl
• Canonical SMILES: Cc1cnc(c(n1)Oc1ccc(cc1Cl)CN1CCCC1)C
• InChI: InChI=1S/C17H20ClN3O/c1-12-10-19-13(2)17(20-12)22-16-6-5-14(9-15(16)18)11-21-7-3-4-8-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: NVKISOYDQMNXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• 别名: 3-[2-chloro-4-(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): 0.46831208
• LogD (pH = 7.4): 2.2197468
• Log P: 2.8466249
• 摩尔折射率: 88.37 cm^3
• 极化性: 34.285503 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: 3.09
• LOG S: -3.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4