2-(4-chlorophenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-hydroxyacetamide

• ChemBase编号: 693216
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(c(CNC(=O)C(c2ccc(cc2)Cl)O)cccn1)N(C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-20(2)15-12(4-3-9-18-15)10-19-16(22)14(21)11-5-7-13(17)8-6-11/h3-9,14,21H,10H2,1-2H3,(H,19,22)
• InChIKey: PWUSRPBHTGBESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-hydroxyacetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-hydroxyacetamide
• 别名: 2-(4-chlorophenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.297971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3799688
• LogD (pH = 7.4): 2.0974348
• Log P: 2.1259158
• 摩尔折射率: 87.4253 cm^3
• 极化性: 33.068302 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5