2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide

• ChemBase编号: 770926
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(C(=O)NCCOc2c(OC)cccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H23FN2O3/c1-22(2)18(14-7-6-8-15(20)13-14)19(23)21-11-12-25-17-10-5-4-9-16(17)24-3/h4-10,13,18H,11-12H2,1-3H3,(H,21,23)
• InChIKey: QCBLNNWWZDIKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.452389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2317744
• LogD (pH = 7.4): 2.5298183
• Log P: 2.6503959
• 摩尔折射率: 94.3813 cm^3
• 极化性: 36.560753 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8