N-(4-{3-[1-(dimethylamino)ethyl]phenyl}-2-ethylphenyl)acetamide

• ChemBase编号: 373956
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N(c1c(cc(c2cc(C(N(C)C)C)ccc2)cc1)CC)C(=O)C
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C20H26N2O/c1-6-16-12-19(10-11-20(16)21-15(3)23)18-9-7-8-17(13-18)14(2)22(4)5/h7-14H,6H2,1-5H3,(H,21,23)
• InChIKey: GRISLNQHTORSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[1-(dimethylamino)ethyl]phenyl}-2-ethylphenyl)acetamide
• IUPAC传统名: N-(4-{3-[1-(dimethylamino)ethyl]phenyl}-2-ethylphenyl)acetamide
• 别名: N-{3'-[1-(dimethylamino)ethyl]-3-ethylbiphenyl-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.420202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8179202
• LogD (pH = 7.4): 2.1808977
• Log P: 4.1741433
• 摩尔折射率: 98.6609 cm^3
• 极化性: 38.750095 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: 3.35
• LOG S: -4.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5