2-(dimethylamino)-N-(2-hydroxyethyl)-2-(2-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 604737
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccccc1C)N(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18-10-7-8-14-20(18)21(23(2)3)22(26)24(16-17-25)15-9-13-19-11-5-4-6-12-19/h4-14,21,25H,15-17H2,1-3H3/b13-9+
• InChIKey: WLQVTSDMVAUNRL-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(2-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(2-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(2-methylphenyl)-N-[(2E)-3-phenyl-2-propen-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4597821
• LogD (pH = 7.4): 3.0760467
• Log P: 3.4027
• 摩尔折射率: 108.3109 cm^3
• 极化性: 41.472343 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8