N-(2-ethoxyphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide

• ChemBase编号: 490978
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1ccccc1OCC)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-3-13-23(15-16-9-7-8-12-21-16)20(25)14-19(24)22-17-10-5-6-11-18(17)26-4-2/h3,5-12H,1,4,13-15H2,2H3,(H,22,24)
• InChIKey: XXUDFXVZFQIFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide
• 别名: N-allyl-N'-(2-ethoxyphenyl)-N-(pyridin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.156553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2445807
• LogD (pH = 7.4): 2.2620187
• Log P: 2.2622533
• 摩尔折射率: 101.1887 cm^3
• 极化性: 38.436207 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9