2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 645742
• 分子式: C16H17ClN2O2
• 平均质量: 304.77138
• 单一同位素质量: 304.09785547
• SMILES: C(=O)(N(C(c1ccncc1)C)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H17ClN2O2/c1-11(13-5-7-18-8-6-13)19(2)16(21)10-12-3-4-15(20)14(17)9-12/h3-9,11,20H,10H2,1-2H3
• InChIKey: JILQHMRUCLZXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.933777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3654504
• LogD (pH = 7.4): 2.3629675
• Log P: 2.4752586
• 摩尔折射率: 82.6414 cm^3
• 极化性: 31.927637 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -0.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4