3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 645776
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1cc(CNC(=O)C(c2c(C)cccc2)N(C)C)ccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-9-6-7-12-18(15)19(23(2)3)20(25)22-14-16-10-8-11-17(13-16)21(26)24(4)5/h6-13,19H,14H2,1-5H3,(H,22,25)
• InChIKey: FFVVBBVFBYNGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-N,N-dimethylbenzamide
• 别名: 3-({[(dimethylamino)(2-methylphenyl)acetyl]amino}methyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.269616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65837234
• LogD (pH = 7.4): 2.254157
• Log P: 2.5572026
• 摩尔折射率: 105.6751 cm^3
• 极化性: 40.139347 Å^3
• 极化表面积: 52.65 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: 1.69
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6