(1,4-dioxan-2-ylmethyl)(1H-indol-7-ylmethyl)methylamine

• ChemBase编号: 561643
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c2[nH]ccc2ccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]cc2)CC1COCCO1
• InChI: InChI=1S/C15H20N2O2/c1-17(10-14-11-18-7-8-19-14)9-13-4-2-3-12-5-6-16-15(12)13/h2-6,14,16H,7-11H2,1H3
• InChIKey: JFYDRXGMEDEPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(1H-indol-7-ylmethyl)methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(1H-indol-7-ylmethyl)methylamine
• 别名: (1,4-dioxan-2-ylmethyl)(1H-indol-7-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 16.126368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1397532
• LogD (pH = 7.4): 0.5933879
• Log P: 1.8076956
• 摩尔折射率: 75.4754 cm^3
• 极化性: 30.620167 Å^3
• 极化表面积: 37.49 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.51
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4