2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

• ChemBase编号: 858224
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)OCC)c(nccn1)OC
• Canonical SMILES: CCOc1cc(ccc1Oc1nccnc1OC)CN1CCCC1
• InChI: InChI=1S/C18H23N3O3/c1-3-23-16-12-14(13-21-10-4-5-11-21)6-7-15(16)24-18-17(22-2)19-8-9-20-18/h6-9,12H,3-5,10-11,13H2,1-2H3
• InChIKey: MSWPWIDEOOICBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• IUPAC传统名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• 别名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22191036
• LogD (pH = 7.4): 1.5364068
• Log P: 2.615763
• 摩尔折射率: 92.3707 cm^3
• 极化性: 35.755463 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.32
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7