N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 567469
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)OCC(=C)C)C)c1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-15(2)13-25-17-9-7-8-16(12-17)20(23)22(3)19(14-24-4)18-10-5-6-11-21-18/h5-12,19H,1,13-14H2,2-4H3
• InChIKey: WYLNERNTWIWCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8290856
• LogD (pH = 7.4): 2.8412735
• Log P: 2.8414314
• 摩尔折射率: 97.56 cm^3
• 极化性: 37.709427 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.63
• LOG S: -2.63
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8