methyl({2-[(4-methylpyridin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 373660
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nccc(c1)C)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H25N3O/c1-4-5-8-18(23-19-12-16(2)9-11-21-19)15-22(3)14-17-7-6-10-20-13-17/h4,6-7,9-13,18H,1,5,8,14-15H2,2-3H3
• InChIKey: YXCIOAAKFVDFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[(4-methylpyridin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({2-[(4-methylpyridin-2-yl)oxy]hex-5-en-1-yl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-[(4-methylpyridin-2-yl)oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• LogD (pH = 5.5): 0.9998123
• LogD (pH = 7.4): 2.7698035
• Log P: 3.7554731
• 摩尔折射率: 94.3827 cm^3
• 极化性: 36.60704 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.7
• LOG S: -2.32
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0