2-(6-methyl-1-benzofuran-3-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

• ChemBase编号: 772071
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c2c(oc1)cc(cc2)C)CC(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)Cc1coc2c1ccc(c2)C
• InChI: InChI=1S/C18H24N2O3/c1-13-3-4-16-14(12-23-17(16)9-13)10-18(21)19-6-5-15-11-20(2)7-8-22-15/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: CJKKYSHZLJZSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• 别名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.636707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07375935
• LogD (pH = 7.4): 1.4109228
• Log P: 1.6201432
• 摩尔折射率: 89.596 cm^3
• 极化性: 35.737045 Å^3
• 极化表面积: 54.71 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: 1.32
• LOG S: -2.63
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5