methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 722071
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1ccc(CN(CCOc2c(CC=C)cccc2)C)cc1
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1ccncc1)C
• InChI: InChI=1S/C18H22N2O/c1-3-6-17-7-4-5-8-18(17)21-14-13-20(2)15-16-9-11-19-12-10-16/h3-5,7-12H,1,6,13-15H2,2H3
• InChIKey: UYEITVDGLKCCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(pyridin-4-ylmethyl)amine
• 别名: 2-(2-allylphenoxy)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7842776
• LogD (pH = 7.4): 2.5589788
• Log P: 3.4395905
• 摩尔折射率: 87.2833 cm^3
• 极化性: 33.91656 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.02
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8