2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 818894
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(C(=O)NCCCOc1cnccc1)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCOc1cccnc1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-8-4-5-10-17(15)18(22(2)3)19(23)21-12-7-13-24-16-9-6-11-20-14-16/h4-6,8-11,14,18H,7,12-13H2,1-3H3,(H,21,23)
• InChIKey: VSWFPKZJCUHOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.259516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05191605
• LogD (pH = 7.4): 1.7168115
• Log P: 2.021074
• 摩尔折射率: 95.4514 cm^3
• 极化性: 37.09032 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8