2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 380676
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c1-15-10-16(2)21-18(14-28-19(21)11-15)12-20(26)24-13-17-4-3-5-23-22(17)25-6-8-27-9-7-25/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,24,26)
• InChIKey: OMJUIKWMXPLDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.222421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5388312
• LogD (pH = 7.4): 3.182509
• Log P: 3.2044954
• 摩尔折射率: 109.2803 cm^3
• 极化性: 42.1206 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5