N-[2-(3,4-dimethylphenoxy)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 715933
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)NCCOc2cc(c(cc2)C)C)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-16-5-6-19(14-17(16)2)27-11-8-23-21(25)20(18-4-3-7-22-15-18)24-9-12-26-13-10-24/h3-7,14-15,20H,8-13H2,1-2H3,(H,23,25)
• InChIKey: CNTXAOBVMJAHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenoxy)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethylphenoxy)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(3,4-dimethylphenoxy)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.089421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1587763
• LogD (pH = 7.4): 2.2546718
• Log P: 2.256035
• 摩尔折射率: 104.7017 cm^3
• 极化性: 40.654785 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.36
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7