N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 821123
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(NC(=O)CCC(=O)N(Cc2ccncc2)CC=C)c(cc(cc1C)C)C
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1c(C)cc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-5-12-25(15-19-8-10-23-11-9-19)21(27)7-6-20(26)24-22-17(3)13-16(2)14-18(22)4/h5,8-11,13-14H,1,6-7,12,15H2,2-4H3,(H,24,26)
• InChIKey: KAHAXCLWDMKXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-allyl-N'-mesityl-N-(pyridin-4-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.908433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3449426
• LogD (pH = 7.4): 3.4529235
• Log P: 3.454543
• 摩尔折射率: 110.1719 cm^3
• 极化性: 41.212315 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.08
• LOG S: -2.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8