{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 424202
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(Oc2c(cccc2C)C)c(CNCc2ncccc2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNCc1ccccn1)C
• InChI: InChI=1S/C20H21N3O/c1-15-7-5-8-16(2)19(15)24-20-17(9-6-12-23-20)13-21-14-18-10-3-4-11-22-18/h3-12,21H,13-14H2,1-2H3
• InChIKey: FLWNAZYIZUEPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(2,6-dimethylphenoxy)-3-pyridinyl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3498013
• LogD (pH = 7.4): 3.8202477
• Log P: 4.0237823
• 摩尔折射率: 95.7193 cm^3
• 极化性: 37.218914 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6