3-ethoxy-N-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 392523
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1ccncc1)CC=C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)OCC)OCC=C)Cc1ccncc1
• InChI: InChI=1S/C21H24N2O3/c1-4-13-23(16-17-9-11-22-12-10-17)21(24)18-7-8-19(26-14-5-2)20(15-18)25-6-3/h4-5,7-12,15H,1-2,6,13-14,16H2,3H3
• InChIKey: VMEDDBCXDQNFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-ethoxy-N-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-allyl-4-(allyloxy)-3-ethoxy-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1724067
• LogD (pH = 7.4): 3.2803845
• Log P: 3.282004
• 摩尔折射率: 103.3859 cm^3
• 极化性: 39.295147 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10