(1H-indol-4-ylmethyl)(methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 831009
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c12c(CN(CCC3OCCCC3)C)cccc1[nH]cc2
• Canonical SMILES: CN(Cc1cccc2c1cc[nH]2)CCC1CCCCO1
• InChI: InChI=1S/C17H24N2O/c1-19(11-9-15-6-2-3-12-20-15)13-14-5-4-7-17-16(14)8-10-18-17/h4-5,7-8,10,15,18H,2-3,6,9,11-13H2,1H3
• InChIKey: AYZGVLTXPMJEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)(methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: (1H-indol-4-ylmethyl)(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: (1H-indol-4-ylmethyl)methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 16.340834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4728791
• LogD (pH = 7.4): 0.72808236
• Log P: 2.936522
• 摩尔折射率: 83.4083 cm^3
• 极化性: 33.660484 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.6
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5