2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 853816
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccccc1C)N(C)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H28N2O3/c1-16-9-5-7-11-18(16)20(22(2)3)21(25)23(13-14-24)15-17-10-6-8-12-19(17)26-4/h5-12,20,24H,13-15H2,1-4H3
• InChIKey: NMDVXNRWNZTKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.57347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6922095
• LogD (pH = 7.4): 2.3084676
• Log P: 2.635113
• 摩尔折射率: 104.4555 cm^3
• 极化性: 40.44514 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8