4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 748722
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)OCC(=C)C)Cc1ccccn1
• InChI: InChI=1S/C20H22N2O2/c1-4-13-22(14-18-7-5-6-12-21-18)20(23)17-8-10-19(11-9-17)24-15-16(2)3/h4-12H,1-2,13-15H2,3H3
• InChIKey: CTABCUUEUUHLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-allyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3900404
• LogD (pH = 7.4): 3.4074733
• Log P: 3.4077005
• 摩尔折射率: 95.9339 cm^3
• 极化性: 36.786243 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8