[2-(2,6-dimethylphenoxy)ethyl](ethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 650116
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(cccc1C)C)OCCN(Cc1ncccc1)CC
• Canonical SMILES: CCN(Cc1ccccn1)CCOc1c(C)cccc1C
• InChI: InChI=1S/C18H24N2O/c1-4-20(14-17-10-5-6-11-19-17)12-13-21-18-15(2)8-7-9-16(18)3/h5-11H,4,12-14H2,1-3H3
• InChIKey: GGGJYTLWGWOFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)(pyridin-2-ylmethyl)amine
• 别名: 2-(2,6-dimethylphenoxy)-N-ethyl-N-(pyridin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.742283
• LogD (pH = 7.4): 3.407968
• Log P: 3.8061423
• 摩尔折射率: 87.3048 cm^3
• 极化性: 33.9972 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.42
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7