2-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylbenzamide

• ChemBase编号: 822040
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: C(=O)(c1c(c2ccc(C(N(C)C)C)cc2)cccc1)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ccccc1C(=O)N(C)C)N(C)C
• InChI: InChI=1S/C19H24N2O/c1-14(20(2)3)15-10-12-16(13-11-15)17-8-6-7-9-18(17)19(22)21(4)5/h6-14H,1-5H3
• InChIKey: CYYGLXQLLNKVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylbenzamide
• IUPAC传统名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylbenzamide
• 别名: 4'-[1-(dimethylamino)ethyl]-N,N-dimethylbiphenyl-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.017120508
• LogD (pH = 7.4): 1.5473198
• Log P: 3.2764354
• 摩尔折射率: 93.0275 cm^3
• 极化性: 36.772583 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.07
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4