4-[(dimethylamino)methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

• ChemBase编号: 457934
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(NCC(c1ccccc1)O)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H22N2O2/c1-20(2)13-14-8-10-16(11-9-14)18(22)19-12-17(21)15-6-4-3-5-7-15/h3-11,17,21H,12-13H2,1-2H3,(H,19,22)
• InChIKey: WFZQNPADVYSCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
• 别名: 4-[(dimethylamino)methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.036561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8863128
• LogD (pH = 7.4): 0.8399512
• Log P: 2.0830972
• 摩尔折射率: 89.1509 cm^3
• 极化性: 34.104797 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5