2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)propan-1-ol

• ChemBase编号: 704852
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(CO)C)cccn1
• Canonical SMILES: OCC(NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C17H22N2O2/c1-12-6-4-7-13(2)16(12)21-17-15(8-5-9-18-17)10-19-14(3)11-20/h4-9,14,19-20H,10-11H2,1-3H3
• InChIKey: VDWWWGIWEZEJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)propan-1-ol
• 别名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.128801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.389661
• LogD (pH = 7.4): 2.0763779
• Log P: 3.1619828
• 摩尔折射率: 84.4969 cm^3
• 极化性: 32.805325 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 2.56
• LOG S: -2.47
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6