{[2-(2-methylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 622843
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2ncccc2)cccn1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C19H19N3O/c1-15-7-2-3-10-18(15)23-19-16(8-6-12-22-19)13-20-14-17-9-4-5-11-21-17/h2-12,20H,13-14H2,1H3
• InChIKey: XIGDUJBADMODHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(2-methylphenoxy)-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): 1.8362724
• LogD (pH = 7.4): 3.306784
• Log P: 3.510361
• 摩尔折射率: 90.6781 cm^3
• 极化性: 35.45159 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: 2.27
• LOG S: -3.69
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6