2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

• ChemBase编号: 703535
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(Oc2c(c(CN3CCCC3)ccc2)F)c(nccn1)OC
• Canonical SMILES: COc1nccnc1Oc1cccc(c1F)CN1CCCC1
• InChI: InChI=1S/C16H18FN3O2/c1-21-15-16(19-8-7-18-15)22-13-6-4-5-12(14(13)17)11-20-9-2-3-10-20/h4-8H,2-3,9-11H2,1H3
• InChIKey: YAKLSUOHEJZDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• IUPAC传统名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• 别名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31633472
• LogD (pH = 7.4): 2.038747
• Log P: 2.559328
• 摩尔折射率: 81.3753 cm^3
• 极化性: 31.072365 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: 1.63
• LOG S: -1.8
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5