[(2-butoxy-3-methoxyphenyl)methyl][1-(3-methylpyridin-2-yl)ethyl]amine

• ChemBase编号: 625575
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(ncccc1C)C(NCc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(CNC(c2ncccc2C)C)cccc1OC
• InChI: InChI=1S/C20H28N2O2/c1-5-6-13-24-20-17(10-7-11-18(20)23-4)14-22-16(3)19-15(2)9-8-12-21-19/h7-12,16,22H,5-6,13-14H2,1-4H3
• InChIKey: PPIWPJFOKZUKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl][1-(3-methylpyridin-2-yl)ethyl]amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl][1-(3-methylpyridin-2-yl)ethyl]amine
• 别名: (2-butoxy-3-methoxybenzyl)[1-(3-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3353047
• LogD (pH = 7.4): 3.9149568
• Log P: 4.2106094
• 摩尔折射率: 97.5746 cm^3
• 极化性: 38.410946 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.0
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9