6-methyl-2-{[methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})amino]methyl}pyridin-3-ol

• ChemBase编号: 772443
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(nc(ccc1O)C)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1nc(C)ccc1O)C
• InChI: InChI=1S/C19H24N2O2/c1-4-7-16-8-5-6-9-19(16)23-13-12-21(3)14-17-18(22)11-10-15(2)20-17/h4-6,8-11,22H,1,7,12-14H2,2-3H3
• InChIKey: XLPVKEBPNCLJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})amino]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})amino]methyl}pyridin-3-ol
• 别名: 2-{[[2-(2-allylphenoxy)ethyl](methyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.406294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2386788
• LogD (pH = 7.4): 2.8838668
• Log P: 3.0510511
• 摩尔折射率: 93.3335 cm^3
• 极化性: 36.25675 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.17
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8