2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

• ChemBase编号: 848713
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(Oc2c(nccn2)OC)c(cc(cc1C)CN1CCCC1)C
• Canonical SMILES: COc1nccnc1Oc1c(C)cc(cc1C)CN1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-13-10-15(12-21-8-4-5-9-21)11-14(2)16(13)23-18-17(22-3)19-6-7-20-18/h6-7,10-11H,4-5,8-9,12H2,1-3H3
• InChIKey: SRKJCOVQUXUIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• IUPAC传统名: 2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine
• 别名: 2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methoxypyrazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21800317
• LogD (pH = 7.4): 1.7871487
• Log P: 3.443469
• 摩尔折射率: 91.2413 cm^3
• 极化性: 34.92357 Å^3
• 极化表面积: 47.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.64
• 极化表面积: 47.48 Å^2