N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]acetamide

• ChemBase编号: 602236
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1ccccc1F)N(C)C)C1CC1
• InChI: InChI=1S/C20H23FN2O2/c1-22(2)19(17-8-3-4-9-18(17)21)20(25)23(15-10-11-15)13-14-6-5-7-16(24)12-14/h3-9,12,15,19,24H,10-11,13H2,1-2H3
• InChIKey: UNIICOKOYTZNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-(3-hydroxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.414983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4025447
• LogD (pH = 7.4): 3.2361026
• Log P: 3.2741659
• 摩尔折射率: 96.0673 cm^3
• 极化性: 36.90861 Å^3
• 极化表面积: 43.78 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: 2.98
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6