2-(2,3-dimethylphenoxy)-N-methyl-N-[1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 615284
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N(C(=O)COc1c(c(ccc1)C)C)(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)COc1cccc(c1C)C)C)c1ccccn1
• InChI: InChI=1S/C19H24N2O2/c1-5-17(16-10-6-7-12-20-16)21(4)19(22)13-23-18-11-8-9-14(2)15(18)3/h6-12,17H,5,13H2,1-4H3
• InChIKey: NYLDVEQRCQLAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-N-methyl-N-[1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-N-methyl-N-[1-(pyridin-2-yl)propyl]acetamide
• 别名: 2-(2,3-dimethylphenoxy)-N-methyl-N-(1-pyridin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.528402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6260777
• LogD (pH = 7.4): 3.6401863
• Log P: 3.6403694
• 摩尔折射率: 91.2552 cm^3
• 极化性: 35.48747 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.74
• LOG S: -2.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6