N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(5-ethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 649448
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-4-14-7-8-18-17(10-14)16(13-25-18)11-19(24)22-12-15-6-5-9-21-20(15)23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,22,24)
• InChIKey: DVRNXJAMALKDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(5-ethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(5-ethyl-1-benzofuran-3-yl)acetamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(5-ethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2832775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6081893
• LogD (pH = 7.4): 3.325667
• Log P: 3.3541431
• 摩尔折射率: 99.7656 cm^3
• 极化性: 38.563553 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6