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

• ChemBase编号: 554816
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(CN(C(c2cnccc2)C)C)c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(cccc1OC)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H28N2O2/c1-5-6-13-24-20-18(9-7-11-19(20)23-4)15-22(3)16(2)17-10-8-12-21-14-17/h7-12,14,16H,5-6,13,15H2,1-4H3
• InChIKey: OLPFAPXUPDYJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8662221
• LogD (pH = 7.4): 3.4990778
• Log P: 3.8465748
• 摩尔折射率: 98.2752 cm^3
• 极化性: 38.488213 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 3.8
• LOG S: -2.53
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 9