2-methoxy-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine

• ChemBase编号: 534145
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(Oc2c(ccc(c2)CN2CCCC2)OC)c(nccn1)OC
• Canonical SMILES: COc1ccc(cc1Oc1nccnc1OC)CN1CCCC1
• InChI: InChI=1S/C17H21N3O3/c1-21-14-6-5-13(12-20-9-3-4-10-20)11-15(14)23-17-16(22-2)18-7-8-19-17/h5-8,11H,3-4,9-10,12H2,1-2H3
• InChIKey: VJLMKBOHQXEODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine
• IUPAC传统名: 2-methoxy-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine
• 别名: 2-methoxy-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46088615
• LogD (pH = 7.4): 1.3107429
• Log P: 2.258955
• 摩尔折射率: 87.6221 cm^3
• 极化性: 33.916 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -0.77
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6