2-(dimethylamino)-N-[2-(furan-2-yl)ethyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 778843
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(C(=O)NCCc1occc1)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCc1ccco1)C
• InChI: InChI=1S/C17H22N2O2/c1-13-7-4-5-9-15(13)16(19(2)3)17(20)18-11-10-14-8-6-12-21-14/h4-9,12,16H,10-11H2,1-3H3,(H,18,20)
• InChIKey: MLCRGTNRNFLJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(furan-2-yl)ethyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(furan-2-yl)ethyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(2-furyl)ethyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.187304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48012385
• LogD (pH = 7.4): 2.0761302
• Log P: 2.3794165
• 摩尔折射率: 84.0596 cm^3
• 极化性: 32.33 Å^3
• 极化表面积: 45.48 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: 2.79
• LOG S: -3.67
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6