N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide

• ChemBase编号: 752125
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: c1(C(=O)NCC(c2c(C)cccc2)N(C)C)c(cc(cc1)C)F
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C19H23FN2O/c1-13-9-10-16(17(20)11-13)19(23)21-12-18(22(3)4)15-8-6-5-7-14(15)2/h5-11,18H,12H2,1-4H3,(H,21,23)
• InChIKey: JCQXYEVPVJACHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.481344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2874631
• LogD (pH = 7.4): 3.0582376
• Log P: 4.0199914
• 摩尔折射率: 92.6338 cm^3
• 极化性: 34.822144 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: 3.3
• LOG S: -4.31
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5