({6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine

• ChemBase编号: 349889
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c1(c(cc(cc1F)Oc1nc(CN(C)C)cnc1)Cl)CN1CCCC1
• Canonical SMILES: CN(Cc1cncc(n1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1)C
• InChI: InChI=1S/C18H22ClFN4O/c1-23(2)11-13-9-21-10-18(22-13)25-14-7-16(19)15(17(20)8-14)12-24-5-3-4-6-24/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: RCVJFKPAZWJAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine
• 别名: ({6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.056709025
• LogD (pH = 7.4): 2.5063167
• Log P: 2.7494552
• 摩尔折射率: 97.4239 cm^3
• 极化性: 37.471336 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6