2-(dimethylamino)-N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 482734
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1cc(O)ccc1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cccc(c1)O)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-8-10-16(11-9-14)18(20(2)3)19(23)21(4)13-15-6-5-7-17(22)12-15/h5-12,18,22H,13H2,1-4H3
• InChIKey: KZLNNXRSCQSXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-hydroxybenzyl)-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.419054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2683786
• LogD (pH = 7.4): 2.8658662
• Log P: 3.1793208
• 摩尔折射率: 93.6809 cm^3
• 极化性: 36.079063 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5