N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 666883
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(C(Cc1ncccc1)C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C20H24N2O2/c1-15(2)14-24-19-10-8-17(9-11-19)20(23)22(4)16(3)13-18-7-5-6-12-21-18/h5-12,16H,1,13-14H2,2-4H3
• InChIKey: DZSHOTVOUVWWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• 别名: N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(1-methyl-2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2867823
• LogD (pH = 7.4): 3.329464
• Log P: 3.3300383
• 摩尔折射率: 95.8894 cm^3
• 极化性: 37.026356 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7