N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine

• ChemBase编号: 771845
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1(c2[nH]ccc2ccc1)CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H24N2O/c1-17(2)11-15(8-10-20-17)19(3)12-14-6-4-5-13-7-9-18-16(13)14/h4-7,9,15,18H,8,10-12H2,1-3H3
• InChIKey: JQVYUNQVHJGIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine
• IUPAC传统名: N-(1H-indol-7-ylmethyl)-N,2,2-trimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(1H-indol-7-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 16.126287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7786935
• LogD (pH = 7.4): 0.20612434
• Log P: 2.6717424
• 摩尔折射率: 83.2197 cm^3
• 极化性: 33.66078 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.83
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 3