2,5-dimethyl-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine

• ChemBase编号: 490839
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(nc(cnc1C)C)Oc1cc(CN2CCCC2)cc(c1)C
• Canonical SMILES: Cc1cc(cc(c1)CN1CCCC1)Oc1nc(C)cnc1C
• InChI: InChI=1S/C18H23N3O/c1-13-8-16(12-21-6-4-5-7-21)10-17(9-13)22-18-15(3)19-11-14(2)20-18/h8-11H,4-7,12H2,1-3H3
• InChIKey: FMSFVXWYKSLAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33427784
• LogD (pH = 7.4): 1.339429
• Log P: 2.7560017
• 摩尔折射率: 88.6064 cm^3
• 极化性: 34.172173 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: 3.17
• LOG S: -3.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4