2-(dimethylamino)-2-(3-methylphenyl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide

• ChemBase编号: 537057
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: c1(c(c(ccc1F)F)F)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1c(F)ccc(c1F)F)N(C)C
• InChI: InChI=1S/C18H19F3N2O/c1-11-5-4-6-12(9-11)17(23(2)3)18(24)22-10-13-14(19)7-8-15(20)16(13)21/h4-9,17H,10H2,1-3H3,(H,22,24)
• InChIKey: JHPHKQNSZMZCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(2,3,6-trifluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.3193865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8311546
• LogD (pH = 7.4): 3.405856
• Log P: 3.687316
• 摩尔折射率: 87.4525 cm^3
• 极化性: 32.664555 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5