N-[1-(pyridin-4-yl)propan-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 633665
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(Cc1ccncc1)C
• Canonical SMILES: O=C(NC(Cc1ccncc1)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13-5-6-14(2)19(16(13)4)23-12-18(22)21-15(3)11-17-7-9-20-10-8-17/h5-10,15H,11-12H2,1-4H3,(H,21,22)
• InChIKey: FNCNAWSSAFTNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propan-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[1-(pyridin-4-yl)propan-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(1-methyl-2-pyridin-4-ylethyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.10473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.346387
• LogD (pH = 7.4): 3.4608579
• Log P: 3.4625924
• 摩尔折射率: 92.0778 cm^3
• 极化性: 35.411213 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.89
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6