[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 538512
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN(Cc1nccnc1)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N3O/c1-3-22-18-10-15-6-4-5-14(15)9-16(18)12-21(2)13-17-11-19-7-8-20-17/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: WWUKPWMHKQAVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7617941
• LogD (pH = 7.4): 2.4687564
• Log P: 2.492065
• 摩尔折射率: 88.4703 cm^3
• 极化性: 34.18042 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.85
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6