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

• ChemBase编号: 688309
• 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(CNCc2cnccc2)cccn1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-15-6-2-3-9-18(15)23-19-17(8-5-11-22-19)14-21-13-16-7-4-10-20-12-16/h2-12,21H,13-14H2,1H3
• InChIKey: GXTMYWBCGGEFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0440048
• LogD (pH = 7.4): 2.7748034
• Log P: 3.428889
• 摩尔折射率: 91.2003 cm^3
• 极化性: 35.450733 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: -3.51
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6