N-[3-(3,5-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 571782
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N(CCCOc1cc(cc(c1)C)C)C)COc1cnccc1
• Canonical SMILES: Cc1cc(OCCCN(C(=O)COc2cccnc2)C)cc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-15-10-16(2)12-18(11-15)23-9-5-8-21(3)19(22)14-24-17-6-4-7-20-13-17/h4,6-7,10-13H,5,8-9,14H2,1-3H3
• InChIKey: IOVQJNSHXHOWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.614525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3814871
• LogD (pH = 7.4): 2.4462388
• Log P: 2.4471471
• 摩尔折射率: 93.5645 cm^3
• 极化性: 36.164227 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.91
• LOG S: -4.93
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8